N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide

C17H20N4O3S — CID 92558135

IUPACN-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn[nH]4)[C@H]3C2)cc1
InChIInChI=1S/C17H20N4O3S/c1-11-2-4-13(5-3-11)25(23,24)21-9-12-8-16(14(12)10-21)19-17(22)15-6-7-18-20-15/h2-7,12,14,16H,8-10H2,1H3,(H,18,20)(H,19,22)/t12-,14+,16+/m1/s1
InChIKeyLGHLQJDCRJDDIP-INWMFGNUSA-N
MW360.44 g/mol
LogP1.16
Rot. Bonds4

About N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide

N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide (PubChem CID 92558135) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
PubChem CID92558135
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn[nH]4)[C@H]3C2)cc1
InChIInChI=1S/C17H20N4O3S/c1-11-2-4-13(5-3-11)25(23,24)21-9-12-8-16(14(12)10-21)19-17(22)15-6-7-18-20-15/h2-7,12,14,16H,8-10H2,1H3,(H,18,20)(H,19,22)/t12-,14+,16+/m1/s1
InChIKeyLGHLQJDCRJDDIP-INWMFGNUSA-N
XLogP1.16
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 16303626
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
4-Bromo-N-[(1R,5R,7S)-2-(4-methylbenzenesulfonyl)-2-azabicyclo[3.2.0]heptan-7-YL]-2H-pyrazole-3-carboxamide
CID 92558084
1-Methyl-N-[(1S,5R,6S)-3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-YL]pyrazole-3-carboxamide
CID 92558144
[(3aR,8aR)-2-benzyl-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 98776629
4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzenesulfonamide
CID 56738390
N-{1-Benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-YL}-1H-pyrazole-3-carboxamide
CID 91910924
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 60474361
N-methyl-4-(1-piperazinylsulfonyl)-N-(1H-pyrazol-3-ylmethyl)benzamide hydrochloride
CID 70783979
3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
CID 77090588
N-[(3S)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 97594217

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide (CID 92558135) is N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn[nH]4)[C@H]3C2)cc1.
What is the InChIKey of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is LGHLQJDCRJDDIP-INWMFGNUSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-2-4-13(5-3-11)25(23,24)21-9-12-8-16(14(12)10-21)19-17(22)15-6-7-18-20-15/h2-7,12,14,16H,8-10H2,1H3,(H,18,20)(H,19,22)/t12-,14+,16+/m1/s1.
What are the key properties of N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 92558135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).