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

C18H22N4O3S — CID 92558146

IUPAC2-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)c4ccnn4C)[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-3-5-14(6-4-12)26(24,25)22-10-13-9-16(15(13)11-22)20-18(23)17-7-8-19-21(17)2/h3-8,13,15-16H,9-11H2,1-2H3,(H,20,23)/t13-,15+,16+/m1/s1
InChIKeyHAIORKIRAUUISL-KBMXLJTQSA-N
MW374.47 g/mol
LogP1.17
Rot. Bonds4

About 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide

2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (PubChem CID 92558146) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
PubChem CID92558146
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-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)c4ccnn4C)[C@H]3C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-3-5-14(6-4-12)26(24,25)22-10-13-9-16(15(13)11-22)20-18(23)17-7-8-19-21(17)2/h3-8,13,15-16H,9-11H2,1-2H3,(H,20,23)/t13-,15+,16+/m1/s1
InChIKeyHAIORKIRAUUISL-KBMXLJTQSA-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (CID 92558146) is 2-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 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-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)c4ccnn4C)[C@H]3C2)cc1.
What is the InChIKey of 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The InChIKey is HAIORKIRAUUISL-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-3-5-14(6-4-12)26(24,25)22-10-13-9-16(15(13)11-22)20-18(23)17-7-8-19-21(17)2/h3-8,13,15-16H,9-11H2,1-2H3,(H,20,23)/t13-,15+,16+/m1/s1.
What are the key properties of 2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
2-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 2-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 92558146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).