N-[2′-[[(1,1-Dimethylethyl)amino]sulfonyl][1,1′-biphenyl]-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide structure

3D Mol Similar

N-[2′-[[(1,1-Dimethylethyl)amino]sulfonyl][1,1′-biphenyl]-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

Iupac Name：ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid

CAS No.：204255-11-8

Molecular Weight：410.404

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1. Names and Identifiers

1.1 Name: N-[2′-[[(1,1-Dimethylethyl)amino]sulfonyl][1,1′-biphenyl]-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
1.2 Synonyms: 1H-Pyrazole-5-carboxamide, N-[2′-[[(1,1-dimethylethyl)amino]sulfonyl][1,1′-biphenyl]-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-

1.3 CAS No.: 204255-11-8

1.4 CID: 78000

1.5 Molecular Formula: C₂₂H₁₆BrN (isomer)

1.6 Inchi: InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1

1.7 InChkey: PGZUMBJQJWIWGJ-ONAKXNSWSA-N

1.8 Canonical Smiles: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O

1.9 Isomers Smiles: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O

2. Properties

3.1 Melting point: 197-212°C

3.1 Precise Quality: 410.18200

3.1 PSA: 178.22000

3.1 logP: 1.44800

3. Safety and Handling

4.1 Hazard Class: IRRITANT

4.1 RIDADR: NONH for all modes of transport

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H317 May cause an allergic skin reaction H319 Causes serious eye irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P273 Avoid release to the environment.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：410.404g/mol
Molecular Formula：C_₂₂H_₁₆BrN
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：410.18180295
Monoisotopic Mass：410.18180295
Complexity：468
Rotatable Bond Count：8
Hydrogen Bond Donor Count：5
Hydrogen Bond Acceptor Count：9
Topological Polar Surface Area：168
Heavy Atom Count：27
Defined Atom Stereocenter Count：3
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2

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