N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide

C17H20ClN3O3S — CID 20997403

IUPACN-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O3S/c1-11(2)16-9-15(17(22)19-13-5-3-12(18)4-6-13)20-21(16)14-7-8-25(23,24)10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,19,22)
InChIKeyYISVSOCIURUVEY-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.27
Rot. Bonds4

About N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide

N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 20997403) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID20997403
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC NameN-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O3S/c1-11(2)16-9-15(17(22)19-13-5-3-12(18)4-6-13)20-21(16)14-7-8-25(23,24)10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,19,22)
InChIKeyYISVSOCIURUVEY-UHFFFAOYSA-N
XLogP3.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997404
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341961
N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42342018
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997417
1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(1-propyl-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
CID 46979905
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide (CID 20997403) is N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YISVSOCIURUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-11(2)16-9-15(17(22)19-13-5-3-12(18)4-6-13)20-21(16)14-7-8-25(23,24)10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 381.89 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 20997403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).