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

C21H30N4O3S — CID 73350796

IUPACN-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-5-12-22-21(26)24-13-10-17(11-14-24)20-15-16(2)23-25(20)18-6-8-19(9-7-18)29(3,27)28/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,26)
InChIKeyXSVOUINBBTZEIK-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.27
Rot. Bonds6

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

N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide (PubChem CID 73350796) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide
PubChem CID73350796
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-5-12-22-21(26)24-13-10-17(11-14-24)20-15-16(2)23-25(20)18-6-8-19(9-7-18)29(3,27)28/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,26)
InChIKeyXSVOUINBBTZEIK-UHFFFAOYSA-N
XLogP3.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide (CID 73350796) is N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide is CCCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide?
The InChIKey is XSVOUINBBTZEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-5-12-22-21(26)24-13-10-17(11-14-24)20-15-16(2)23-25(20)18-6-8-19(9-7-18)29(3,27)28/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,26).
What are the key properties of N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide?
N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 73350796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).