5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide

C18H21N3O3S — CID 21008507

IUPAC5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
SMILESCN(C(=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)c1ccccc1
InChIInChI=1S/C18H21N3O3S/c1-20(14-5-3-2-4-6-14)18(22)16-11-17(13-7-8-13)21(19-16)15-9-10-25(23,24)12-15/h2-6,11,13,15H,7-10,12H2,1H3
InChIKeyQRRYXFDZXOYANI-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.40
Rot. Bonds4

About 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide

5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide (PubChem CID 21008507) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
PubChem CID21008507
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
SMILESCN(C(=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)c1ccccc1
InChIInChI=1S/C18H21N3O3S/c1-20(14-5-3-2-4-6-14)18(22)16-11-17(13-7-8-13)21(19-16)15-9-10-25(23,24)12-15/h2-6,11,13,15H,7-10,12H2,1H3
InChIKeyQRRYXFDZXOYANI-UHFFFAOYSA-N
XLogP2.40
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
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-N-[[1-(dimethylamino)-4-methylcyclohexyl]methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 92583737
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 110295501
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21008616
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 21008615
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-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide (CID 21008507) is 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide is CN(C(=O)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)c1ccccc1.
What is the InChIKey of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide?
The InChIKey is QRRYXFDZXOYANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-20(14-5-3-2-4-6-14)18(22)16-11-17(13-7-8-13)21(19-16)15-9-10-25(23,24)12-15/h2-6,11,13,15H,7-10,12H2,1H3.
What are the key properties of 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide?
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-methyl-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 21008507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).