1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide

C22H22ClN3O3S — CID 55612679

IUPAC1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3O3S/c23-21-11-4-1-6-16(21)14-26-15-17(13-24-26)22(27)25-18-7-5-10-20(12-18)30(28,29)19-8-2-3-9-19/h1,4-7,10-13,15,19H,2-3,8-9,14H2,(H,25,27)
InChIKeyKJVGDCQWXARYJV-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.55
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide (PubChem CID 55612679) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide
PubChem CID55612679
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3O3S/c23-21-11-4-1-6-16(21)14-26-15-17(13-24-26)22(27)25-18-7-5-10-20(12-18)30(28,29)19-8-2-3-9-19/h1,4-7,10-13,15,19H,2-3,8-9,14H2,(H,25,27)
InChIKeyKJVGDCQWXARYJV-UHFFFAOYSA-N
XLogP4.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(2-chlorophenyl)methyl]-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
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1-[(2-chlorophenyl)methyl]-N-cyclopentylpyrazole-4-carboxamide
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CID 25393908
1-[(2-chlorophenyl)methyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide (CID 55612679) is 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide is O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide?
The InChIKey is KJVGDCQWXARYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-21-11-4-1-6-16(21)14-26-15-17(13-24-26)22(27)25-18-7-5-10-20(12-18)30(28,29)19-8-2-3-9-19/h1,4-7,10-13,15,19H,2-3,8-9,14H2,(H,25,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.55, 6 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-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55612679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).