5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide

C27H28N6O3S — CID 20595110

IUPAC5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(N)(=O)=O)cc1)N1CCCCC1
InChIInChI=1S/C27H28N6O3S/c1-18-15-24(27(34)30-22-11-9-19(10-12-22)26(28)32-13-5-2-6-14-32)33(31-18)23-16-20-7-3-4-8-21(20)17-25(23)37(29,35)36/h3-4,7-12,15-17,28H,2,5-6,13-14H2,1H3,(H,30,34)(H2,29,35,36)/b28-26-
InChIKeyFZGQSPMFVCJHFN-SGEDCAFJSA-N
MW516.63 g/mol
LogP4.04
Rot. Bonds5

About 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide

5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide (PubChem CID 20595110) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
PubChem CID20595110
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(N)(=O)=O)cc1)N1CCCCC1
InChIInChI=1S/C27H28N6O3S/c1-18-15-24(27(34)30-22-11-9-19(10-12-22)26(28)32-13-5-2-6-14-32)33(31-18)23-16-20-7-3-4-8-21(20)17-25(23)37(29,35)36/h3-4,7-12,15-17,28H,2,5-6,13-14H2,1H3,(H,30,34)(H2,29,35,36)/b28-26-
InChIKeyFZGQSPMFVCJHFN-SGEDCAFJSA-N
XLogP4.04
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide (CID 20595110) is 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(N)(=O)=O)cc1)N1CCCCC1.
What is the InChIKey of 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide?
The InChIKey is FZGQSPMFVCJHFN-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-18-15-24(27(34)30-22-11-9-19(10-12-22)26(28)32-13-5-2-6-14-32)33(31-18)23-16-20-7-3-4-8-21(20)17-25(23)37(29,35)36/h3-4,7-12,15-17,28H,2,5-6,13-14H2,1H3,(H,30,34)(H2,29,35,36)/b28-26-.
What are the key properties of 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide?
5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 20595110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).