N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

C23H25N5O5S — CID 19336339

IUPACN-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cccc(Cn2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cn2)c1
InChIInChI=1S/C23H25N5O5S/c1-17-3-2-4-18(13-17)15-26-16-20(14-24-26)25-23(29)19-9-11-27(12-10-19)34(32,33)22-7-5-21(6-8-22)28(30)31/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,29)
InChIKeyJKWCDSPQNVFSPT-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.19
Rot. Bonds7

About N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 19336339) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID19336339
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC NameN-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cccc(Cn2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cn2)c1
InChIInChI=1S/C23H25N5O5S/c1-17-3-2-4-18(13-17)15-26-16-20(14-24-26)25-23(29)19-9-11-27(12-10-19)34(32,33)22-7-5-21(6-8-22)28(30)31/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,29)
InChIKeyJKWCDSPQNVFSPT-UHFFFAOYSA-N
XLogP3.19
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 19411726
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
1-(4-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 1078408
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 19336122
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 19400039
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
1-(3,4-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294416

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 19336339) is N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1cccc(Cn2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cn2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is JKWCDSPQNVFSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-17-3-2-4-18(13-17)15-26-16-20(14-24-26)25-23(29)19-9-11-27(12-10-19)34(32,33)22-7-5-21(6-8-22)28(30)31/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,25,29).
What are the key properties of N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19336339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).