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

C18H22N4O3S — CID 92558144

IUPAC1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C)n4)[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-3-5-14(6-4-12)26(24,25)22-10-13-9-17(15(13)11-22)19-18(23)16-7-8-21(2)20-16/h3-8,13,15,17H,9-11H2,1-2H3,(H,19,23)/t13-,15+,17+/m1/s1
InChIKeyTXQWHUNAZRDLRH-KMFMINBZSA-N
MW374.47 g/mol
LogP1.17
Rot. Bonds4

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

1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (PubChem CID 92558144) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
PubChem CID92558144
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C)n4)[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-3-5-14(6-4-12)26(24,25)22-10-13-9-17(15(13)11-22)19-18(23)16-7-8-21(2)20-16/h3-8,13,15,17H,9-11H2,1-2H3,(H,19,23)/t13-,15+,17+/m1/s1
InChIKeyTXQWHUNAZRDLRH-KMFMINBZSA-N
XLogP1.17
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
1-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1H-pyrazole-5-carboxamide
CID 6467947
[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6470820
2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
CID 92558146
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
4-(methylsulfamoyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393122
N-methyl-4-(3-pyrazol-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 53561154
N-cyclopropyl-4-({[1-(1-methyl-1H-pyrazol-4-yl)propyl]amino}sulfonyl)benzamide
CID 70764346
N-cyclopropyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}sulfonyl)benzamide
CID 70767134
N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-[(propylamino)sulfonyl]benzamide
CID 70783230
4-(N,N-dimethylsulfamoyl)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzamide
CID 71808045

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (CID 92558144) is 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C)n4)[C@H]3C2)cc1.
What is the InChIKey of 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The InChIKey is TXQWHUNAZRDLRH-KMFMINBZSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-3-5-14(6-4-12)26(24,25)22-10-13-9-17(15(13)11-22)19-18(23)16-7-8-21(2)20-16/h3-8,13,15,17H,9-11H2,1-2H3,(H,19,23)/t13-,15+,17+/m1/s1.
What are the key properties of 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 92558144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).