1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide

C15H16ClN3O3S — CID 51272859

IUPAC1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C15H16ClN3O3S/c16-14-4-2-1-3-11(14)8-19-9-12(7-17-19)15(20)18-13-5-6-23(21,22)10-13/h1-4,7,9,13H,5-6,8,10H2,(H,18,20)
InChIKeyLVUORIBIYGWKSF-UHFFFAOYSA-N
MW353.83 g/mol
LogP1.50
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (PubChem CID 51272859) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
PubChem CID51272859
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C15H16ClN3O3S/c16-14-4-2-1-3-11(14)8-19-9-12(7-17-19)15(20)18-13-5-6-23(21,22)10-13/h1-4,7,9,13H,5-6,8,10H2,(H,18,20)
InChIKeyLVUORIBIYGWKSF-UHFFFAOYSA-N
XLogP1.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
1-[(2-chlorophenyl)methyl]-N-cyclopentylpyrazole-4-carboxamide
CID 25392689
1-[(2-chlorophenyl)methyl]-N-(4-hydroxycyclohexyl)pyrazole-4-carboxamide
CID 75361341
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
1-[(2-chlorophenyl)methyl]-N'-(cyclopropanecarbonyl)pyrazole-4-carbohydrazide
CID 25393908
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 16613492
1-[(2-chlorophenyl)methyl]-N-[3-(cyclopropylmethoxy)propyl]pyrazole-4-carboxamide
CID 18132255
1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 18160340
1-[(2-chlorophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)pyrazole-4-carboxamide
CID 18132090
1-[(2-chlorophenyl)methyl]-N-(3-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 120553896
N-[4-chloro-3-(cyclohexylcarbamoyl)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 55906262
5-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrazine-2-carboxamide
CID 109281904

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (CID 51272859) is 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is LVUORIBIYGWKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c16-14-4-2-1-3-11(14)8-19-9-12(7-17-19)15(20)18-13-5-6-23(21,22)10-13/h1-4,7,9,13H,5-6,8,10H2,(H,18,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 353.83 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 51272859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).