1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile

C17H22N4O3S — CID 110312571

IUPAC1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C17H22N4O3S/c18-10-12-3-6-20(7-4-12)17(22)15-9-16(13-1-2-13)21(19-15)14-5-8-25(23,24)11-14/h9,12-14H,1-8,11H2
InChIKeySCMVVXOLPHJKJS-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.50
Rot. Bonds3

About 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile

1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 110312571) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
PubChem CID110312571
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C17H22N4O3S/c18-10-12-3-6-20(7-4-12)17(22)15-9-16(13-1-2-13)21(19-15)14-5-8-25(23,24)11-14/h9,12-14H,1-8,11H2
InChIKeySCMVVXOLPHJKJS-UHFFFAOYSA-N
XLogP1.50
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21008616
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 21008615
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 110312137
5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
CID 21008507
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
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-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile (CID 110312571) is 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile?
The InChIKey is SCMVVXOLPHJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c18-10-12-3-6-20(7-4-12)17(22)15-9-16(13-1-2-13)21(19-15)14-5-8-25(23,24)11-14/h9,12-14H,1-8,11H2.
What are the key properties of 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile?
1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 362.46 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 110312571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).