4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide

C23H26N4O3S — CID 73346169

IUPAC4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide
SMILESCc1cc(C2CCN(C(=O)Nc3ccccc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H26N4O3S/c1-17-16-22(27(25-17)20-8-10-21(11-9-20)31(2,29)30)18-12-14-26(15-13-18)23(28)24-19-6-4-3-5-7-19/h3-11,16,18H,12-15H2,1-2H3,(H,24,28)
InChIKeyJIGBWNGSJOBCLZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.00
Rot. Bonds4

About 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide

4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide (PubChem CID 73346169) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide
PubChem CID73346169
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide
SMILESCc1cc(C2CCN(C(=O)Nc3ccccc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H26N4O3S/c1-17-16-22(27(25-17)20-8-10-21(11-9-20)31(2,29)30)18-12-14-26(15-13-18)23(28)24-19-6-4-3-5-7-19/h3-11,16,18H,12-15H2,1-2H3,(H,24,28)
InChIKeyJIGBWNGSJOBCLZ-UHFFFAOYSA-N
XLogP4.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide (CID 73346169) is 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide is Cc1cc(C2CCN(C(=O)Nc3ccccc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is JIGBWNGSJOBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-16-22(27(25-17)20-8-10-21(11-9-20)31(2,29)30)18-12-14-26(15-13-18)23(28)24-19-6-4-3-5-7-19/h3-11,16,18H,12-15H2,1-2H3,(H,24,28).
What are the key properties of 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide?
4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 73346169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).