N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C18H22ClN3O3S — CID 55924358

IUPACN-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCCCCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22ClN3O3S/c1-2-3-9-21(16-8-11-26(24,25)13-16)18(23)17-7-10-22(20-17)15-6-4-5-14(19)12-15/h4-7,10,12,16H,2-3,8-9,11,13H2,1H3
InChIKeyYUGDUEQDYSRNSX-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.96
Rot. Bonds6

About N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 55924358) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID55924358
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCCCCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22ClN3O3S/c1-2-3-9-21(16-8-11-26(24,25)13-16)18(23)17-7-10-22(20-17)15-6-4-5-14(19)12-15/h4-7,10,12,16H,2-3,8-9,11,13H2,1H3
InChIKeyYUGDUEQDYSRNSX-UHFFFAOYSA-N
XLogP2.96
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
1-(3-chlorophenyl)-N-cyclopropyl-N-(4-methylcyclohexyl)pyrazole-3-carboxamide
CID 55924760
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 55521334
N-butyl-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 62046166
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 66481975
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 55924358) is N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is CCCCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is YUGDUEQDYSRNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-2-3-9-21(16-8-11-26(24,25)13-16)18(23)17-7-10-22(20-17)15-6-4-5-14(19)12-15/h4-7,10,12,16H,2-3,8-9,11,13H2,1H3.
What are the key properties of N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 55924358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).