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

C17H19BrN4O3S — CID 92558084

IUPAC4-bromo-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]ncc4Br)[C@@H]32)cc1
InChIInChI=1S/C17H19BrN4O3S/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
InChIKeyOWUZWROEVLPZFU-DIOULYMOSA-N
MW439.34 g/mol
LogP2.06
Rot. Bonds4

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

4-bromo-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide (PubChem CID 92558084) has the molecular formula C17H19BrN4O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is 4-bromo-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide
PubChem CID92558084
Molecular FormulaC17H19BrN4O3S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC Name4-bromo-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]ncc4Br)[C@@H]32)cc1
InChIInChI=1S/C17H19BrN4O3S/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
InChIKeyOWUZWROEVLPZFU-DIOULYMOSA-N
XLogP2.06
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.06
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-Chloro-N-[(1R,5R,7S)-2-(4-methylbenzenesulfonyl)-2-azabicyclo[3.2.0]heptan-7-YL]-1H-pyrazole-3-carboxamide
CID 92558083
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
1-(difluoromethyl)-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
CID 92558145
4-bromo-1-methyl-N-(4-sulfamoylbenzyl)-1H-pyrazole-3-carboxamide
CID 19579888
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
4-methyl-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 69379374
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-bromo-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-bromo-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide (CID 92558084) is 4-bromo-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-bromo-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-bromo-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]ncc4Br)[C@@H]32)cc1.
What is the InChIKey of 4-bromo-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is OWUZWROEVLPZFU-DIOULYMOSA-N. The full InChI is InChI=1S/C17H19BrN4O3S/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-bromo-N-[(1R,5R,7S)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[3.2.0]heptan-7-yl]-1H-pyrazole-5-carboxamide?
4-bromo-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 439.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-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 92558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).