chempirical

(S)-5-Acetyl-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide

C19H17ClN6O2CAS 1297537-33-7396.84 g/mol

Open in Covalent MOL file
OONHNNClNNHN
AmideAryl halideKetoneNitrile

Properties

Molecular formula
C19H17ClN6O2
Molar mass
396.84 g/mol
Exact mass
396.1102 Da
logP
2.82Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1297537-33-7
SMILES
CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey
GMBPVBVTPBWIKC-NSHDSACASA-N
InChI
InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1

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Names and synonyms

4 names
  • 5-Acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-1H-pyrazole-3-carboxamide
  • 1H-Pyrazole-3-carboxamide, 5-acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-
  • (S)-5-Acetyl-N-[1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
  • ORM 15341

Work with (S)-5-Acetyl-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-[(1S)-2-[3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide1297538-32-975 % similar 3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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