5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

C21H34N4O3S — CID 92583737

IUPAC5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCC1CCC(CNC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)(N(C)C)CC1
InChIInChI=1S/C21H34N4O3S/c1-15-6-9-21(10-7-15,24(2)3)14-22-20(26)18-12-19(16-4-5-16)25(23-18)17-8-11-29(27,28)13-17/h12,15-17H,4-11,13-14H2,1-3H3,(H,22,26)/t15?,17-,21?/m0/s1
InChIKeySQXXULBFSKPVHJ-LBKMDBTOSA-N
MW422.60 g/mol
LogP2.36
Rot. Bonds6

About 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (PubChem CID 92583737) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
PubChem CID92583737
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCC1CCC(CNC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)(N(C)C)CC1
InChIInChI=1S/C21H34N4O3S/c1-15-6-9-21(10-7-15,24(2)3)14-22-20(26)18-12-19(16-4-5-16)25(23-18)17-8-11-29(27,28)13-17/h12,15-17H,4-11,13-14H2,1-3H3,(H,22,26)/t15?,17-,21?/m0/s1
InChIKeySQXXULBFSKPVHJ-LBKMDBTOSA-N
XLogP2.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide with MolForge

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Related Compounds

5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 110295501
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 110312137
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
CID 21008507
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 110310800
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-3-carboxamide
CID 121035457
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (CID 92583737) is 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is CC1CCC(CNC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)(N(C)C)CC1.
What is the InChIKey of 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The InChIKey is SQXXULBFSKPVHJ-LBKMDBTOSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-15-6-9-21(10-7-15,24(2)3)14-22-20(26)18-12-19(16-4-5-16)25(23-18)17-8-11-29(27,28)13-17/h12,15-17H,4-11,13-14H2,1-3H3,(H,22,26)/t15?,17-,21?/m0/s1.
What are the key properties of 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 92583737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).