2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide

C24H24N6O3S — CID 89364500

IUPAC2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)NC2=CCC(c3ccccc3S(N)(=O)=O)C=C2)c1
InChIInChI=1S/C24H24N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-9,11-14,16H,10H2,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
InChIKeyZOGMMZXQWQCZFC-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.47
Rot. Bonds6

About 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide (PubChem CID 89364500) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide
PubChem CID89364500
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)NC2=CCC(c3ccccc3S(N)(=O)=O)C=C2)c1
InChIInChI=1S/C24H24N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-9,11-14,16H,10H2,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
InChIKeyZOGMMZXQWQCZFC-UHFFFAOYSA-N
XLogP2.47
TPSA156.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.47
H-Bond Donors ≤ 54
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 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide (CID 89364500) is 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)NC2=CCC(c3ccccc3S(N)(=O)=O)C=C2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide?
The InChIKey is ZOGMMZXQWQCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-9,11-14,16H,10H2,1H3,(H3,25,26)(H,28,31)(H2,27,32,33).
What are the key properties of 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 89364500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).