4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide

C17H19ClN4O3S — CID 92558083

IUPAC4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H](NC(=O)c4[nH]ncc4Cl)[C@@H]32)cc1
InChIInChI=1S/C17H19ClN4O3S/c1-10-2-4-12(5-3-10)26(24,25)22-7-6-11-8-14(16(11)22)20-17(23)15-13(18)9-19-21-15/h2-5,9,11,14,16H,6-8H2,1H3,(H,19,21)(H,20,23)/t11-,14+,16-/m1/s1
InChIKeyKOEPPGJQKHZMJU-DIOULYMOSA-N
MW394.88 g/mol
LogP1.95
Rot. Bonds4

About 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide

4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide (PubChem CID 92558083) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide
PubChem CID92558083
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H](NC(=O)c4[nH]ncc4Cl)[C@@H]32)cc1
InChIInChI=1S/C17H19ClN4O3S/c1-10-2-4-12(5-3-10)26(24,25)22-7-6-11-8-14(16(11)22)20-17(23)15-13(18)9-19-21-15/h2-5,9,11,14,16H,6-8H2,1H3,(H,19,21)(H,20,23)/t11-,14+,16-/m1/s1
InChIKeyKOEPPGJQKHZMJU-DIOULYMOSA-N
XLogP1.95
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
CID 92558146
4-Bromo-N-[(1R,5R,7S)-2-(4-methylbenzenesulfonyl)-2-azabicyclo[3.2.0]heptan-7-YL]-2H-pyrazole-3-carboxamide
CID 92558084
N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
CID 92558135
1-Methyl-N-[(1S,5R,6S)-3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-YL]pyrazole-3-carboxamide
CID 92558144
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 60474361
[(3aS,8aR)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134689454
[(3aR,8aR)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 97523641
[(3aS,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134690535
N-cyclopentyl-4-[(4-methylphenyl)sulfonylamino]-1H-pyrazole-5-carboxamide
CID 69378961
4-[(4-ethenylphenyl)sulfonylamino]-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 69378966
N-cyclopentyl-4-[(4-ethenylphenyl)sulfonylamino]-1H-pyrazole-5-carboxamide
CID 69379490
N-cyclopentyl-4-[(4-ethylphenyl)sulfonylamino]-1H-pyrazole-5-carboxamide
CID 69379845

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide (CID 92558083) is 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H](NC(=O)c4[nH]ncc4Cl)[C@@H]32)cc1.
What is the InChIKey of 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is KOEPPGJQKHZMJU-DIOULYMOSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-10-2-4-12(5-3-10)26(24,25)22-7-6-11-8-14(16(11)22)20-17(23)15-13(18)9-19-21-15/h2-5,9,11,14,16H,6-8H2,1H3,(H,19,21)(H,20,23)/t11-,14+,16-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide?
4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 92558083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).