3D Mol Similar

XRP44X

: Iupac Name：[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone; CAS No.: 729605-21-4; Molecular Weight：380.9; Modify Date.: 2022-11-25 06:32; Introduction:
[4-(3-chlorophenyl)-1-piperazinyl]-(5-methyl-2-phenyl-3-pyrazolyl)methanone is a member of piperazines.
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1. Names and Identifiers

: 1.1 Name; XRP44X; 1.2 Synonyms; (4-(3-Chlorophenyl)piperazin-1-yl)(3-methyl-1-phenyl-1H-pyrazol-5-yl)methanone [4-(3-Chlorophenyl)-1-piperazinyl](3-methyl-1-phenyl-1H-pyrazol-5-yl)-methanone [4-(3-Chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)methanone [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone 1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)carbonyl]piperazine Piperazine,1-(3-chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)carbonyl]- Ras-Net (Elk-3) Pathway Inhibitor, XRP44X; View all

1.3 CAS No.: 729605-21-4

1.4 CID: 10339779

1.5 EINECS(EC#): 684-708-0

1.6 Molecular Formula: C21H21ClN4O (isomer)

1.7 Inchi: InChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3

1.8 InChIkey: NPHPNBGYPKBDDB-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=NN(C(=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4

1.10 Isomers Smiles: CC1=NN(C(=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4

2. Properties

2.1 Density: 1.27±0.1 g/cm3(Predicted)

2.1 Boiling point: 591.1±50.0 °C(Predicted)

2.1 Refractive index: 1.651

2.1 Flash Point: 311.3±30.1 °C

2.1 Precise Quality: 380.14000

2.1 PSA: 41.37000

2.1 logP: 3.79940

2.1 Color/Form: white to off-white

2.2 pKa: 1.79±0.20(Predicted)

2.3 StorageTemp: Store at RT

3. Safety and Handling

3.1 Hazard Codes: T

3.1 Risk Statements: 25

3.1 Safety Statements: 45

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P330 Rinse mouth.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

729605-21-4Total: 1 Synthesis Route

1136-76-1 1 Suppliers

6640-24-0

729605-21-4 10 Suppliers

Literatures:
Aventis Pharma S. A. Patent: US2005/130989 A1, 2005 ; Location in patent: Page/Page column 12; 13 ;
Yield: null

6. Precursor and Product

precursor:

1136-76-1

7. Computational chemical data

Molecular Weight: 380.9g/mol
Molecular Formula: C₂₁H₂₁ClN₄O
Compound Is Canonicalized: True
XLogP3-AA: 4.3
Exact Mass: 380.1403890
Monoisotopic Mass: 380.1403890
Complexity: 504
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 41.4
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7oAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgIIAAAACArBliQywJMIAACqASVyVACSBCAnBwAYmCG4ZtgIYHLB1/GUpQhgjgDIyYccAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

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Ras-Net (Elk-3) Pathway Inhibitor, XRP44X - CAS 729605-21-4

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[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone

Purity:99%Packing: 200kg/bag FOB
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Time: 2019/04/01

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