2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

C25H24N6O3S — CID 18549356

IUPAC2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2nc(C)cc2C(=O)Nc2ccccc2-c2ccccc2S(N)(=O)=O)c1
InChIInChI=1S/C25H24N6O3S/c1-16-13-22(31(30-16)15-17-7-6-8-18(14-17)24(26)27)25(32)29-21-11-4-2-9-19(21)20-10-3-5-12-23(20)35(28,33)34/h2-14H,15H2,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
InChIKeyRQJKXKPXVQJXEY-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.09
Rot. Bonds7

About 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 18549356) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
PubChem CID18549356
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2nc(C)cc2C(=O)Nc2ccccc2-c2ccccc2S(N)(=O)=O)c1
InChIInChI=1S/C25H24N6O3S/c1-16-13-22(31(30-16)15-17-7-6-8-18(14-17)24(26)27)25(32)29-21-11-4-2-9-19(21)20-10-3-5-12-23(20)35(28,33)34/h2-14H,15H2,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
InChIKeyRQJKXKPXVQJXEY-UHFFFAOYSA-N
XLogP3.09
TPSA156.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.09
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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Related Compounds

3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
CID 10277028
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10769921
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide
CID 89364500
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 21218735
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
N-[3-(aminomethyl)phenyl]-5-methyl-2-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10276414
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
CID 142012304
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (CID 18549356) is 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(Cn2nc(C)cc2C(=O)Nc2ccccc2-c2ccccc2S(N)(=O)=O)c1.
What is the InChIKey of 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is RQJKXKPXVQJXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16-13-22(31(30-16)15-17-7-6-8-18(14-17)24(26)27)25(32)29-21-11-4-2-9-19(21)20-10-3-5-12-23(20)35(28,33)34/h2-14H,15H2,1H3,(H3,26,27)(H,29,32)(H2,28,33,34).
What are the key properties of 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 18549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).