5-amino-1-methyl-N-propyl-1H-pyrazole-3-carboxamide

Iupac Name：methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

CAS No.：54965-21-8

Molecular Weight：265.331

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1. Names and Identifiers

1.1 Name: 5-amino-1-methyl-N-propyl-1H-pyrazole-3-carboxamide
1.2 Synonyms: 1H-Pyrazole-3-carboxamide, 5-amino-1-methyl-N-propyl-

1.3 CAS No.: 54965-21-8

1.4 CID: 2082

1.5 Molecular Formula: C₆H₆IN₃O₄ (isomer)

1.6 Inchi: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

1.7 InChkey: HXHWSAZORRCQMX-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

1.9 Isomers Smiles: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

2. 3D Conformer

3. Properties

3.1 Density: 1.81±0.1 g/cm3(Predicted)

3.2 Melting Point: 208-210℃

3.3 Boiling Point: 298.9±25.0 °C(Predicted)

3.4 Vapour: 1.5X10-9 mm Hg at 25 deg C (est)

3.5 Refractive Index: 1.634

4. Safety and Handling

4.1 Risk Statements: R36/37/38;R61

4.2 Safety Statements: S26;S37/39;S45;S53

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
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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6. Computational chemical data

Molecular Weight：265.331g/mol
Molecular Formula：C_₆H_₆IN_₃O_₄
Compound Is Canonicalized：True
XLogP3-AA：2.9
Exact Mass：265.088
Monoisotopic Mass：265.088
Complexity：291
Rotatable Bond Count：5
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：92.3A^2
Heavy Atom Count：18
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： AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAACAiFVgKz2bbJlAio ASRifACCgC2hGrAJmTgwdJmIaKLgmZGUIAxokQJoyCcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAA AA==

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