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4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide structure

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide structure

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

Iupac Name：6-amino-4-hydroxynaphthalene-2-sulfonic acid

CAS No.：90-51-7

Molecular Weight：239.24776

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1. Names and Identifiers

1.1 Name: 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
1.2 Synonyms: 4-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide MCULE-2184149869 MOLPORT-027-697-758 Z826091196 ZINC67499206

1.3 CAS No.: 90-51-7

1.4 CID: 7022

1.5 Molecular Formula: C₁₉H₃₂N₄O₂ (isomer)

1.6 Inchi: InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)

1.7 InChkey: HBZVNWNSRNTWPS-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N

1.9 Isomers Smiles: C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N

2. Properties

3.1 Refractive index: 1.6500 (estimate)

3.1 Precise Quality: 239.02500

3.1 PSA: 109.00000

3.1 logP: 3.03630

3. Safety and Handling

4.1 Risk Statements: R34

4.1 Safety Statements: S26;S27;S28;S36/37/39;S45

4.1 RIDADR: UN 2585

4.1 WGK Germany: 1

4.1 RTECS: QK1295250

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data

Molecular Weight：239.24776g/mol
Molecular Formula：C_₁₉H_₃₂N_₄O_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：239.02522894
Monoisotopic Mass：239.02522894
Complexity：350
Rotatable Bond Count：1
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：109
Heavy Atom Count：16
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

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

4.1 WGK Germany

6.Computational chemical data

7.Recommended Suppliers