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Home> Encyclopedia >   /  Antibiotic and Antimicrobial Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Antibiotic and antimicrobial agents
N-[2′-[[(1,1-Dimethylethyl)amino]sulfonyl][1,1′-biphenyl]-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide structure
N-[2′-[[(1,1-Dimethylethyl)amino]sulfonyl][1,1′-biphenyl]-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide structure

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
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

5. Computational chemical data
  • Molecular Weight:410.404g/mol
  • Molecular Formula:C22H16BrN
  • 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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