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

C18H22N4O3S — CID 92558147

IUPAC1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cnn(C)c4)[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-3-5-15(6-4-12)26(24,25)22-10-13-7-17(16(13)11-22)20-18(23)14-8-19-21(2)9-14/h3-6,8-9,13,16-17H,7,10-11H2,1-2H3,(H,20,23)/t13-,16+,17+/m1/s1
InChIKeyIFFUJPBMTFQCQM-COXVUDFISA-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-4-carboxamide

1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-carboxamide (PubChem CID 92558147) 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-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-carboxamide
PubChem CID92558147
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-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cnn(C)c4)[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-3-5-15(6-4-12)26(24,25)22-10-13-7-17(16(13)11-22)20-18(23)14-8-19-21(2)9-14/h3-6,8-9,13,16-17H,7,10-11H2,1-2H3,(H,20,23)/t13-,16+,17+/m1/s1
InChIKeyIFFUJPBMTFQCQM-COXVUDFISA-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

5-[(4-methylphenyl)sulfonylamino]-N-pentan-3-yl-1-propan-2-ylpyrazole-4-carboxamide
CID 57403415
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-5-[(4-methylphenyl)sulfonylamino]-N-pentan-3-ylpyrazole-4-carboxamide
CID 57398254
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N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-[(propylamino)sulfonyl]benzamide
CID 70783230
1-Methyl-N-[(1S,5R,6S)-3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-YL]pyrazole-3-carboxamide
CID 92558144
N-cyclopropyl-4-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]sulfonyl}benzamide
CID 70708455
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(3R)-3-pyrrolidinylamino]sulfonyl}benzamide
CID 70760127
8-(Benzenesulfonyl)-1-(1-methylpyrazole-4-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200881
CID 134805236
CID 134805236
1-benzyl-N-[3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 52184532
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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-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-carboxamide (CID 92558147) is 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-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-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cnn(C)c4)[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-4-carboxamide?
The InChIKey is IFFUJPBMTFQCQM-COXVUDFISA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-3-5-15(6-4-12)26(24,25)22-10-13-7-17(16(13)11-22)20-18(23)14-8-19-21(2)9-14/h3-6,8-9,13,16-17H,7,10-11H2,1-2H3,(H,20,23)/t13-,16+,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-4-carboxamide?
1-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-4-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-4-carboxamide is sourced from PubChem (CID 92558147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).