2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

C25H24N6O3S — CID 10769921

IUPAC2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H24N6O3S/c1-16-14-22(31(29-16)20-7-5-6-18(15-20)24(26)27)25(32)30(2)19-12-10-17(11-13-19)21-8-3-4-9-23(21)35(28,33)34/h3-15H,1-2H3,(H3,26,27)(H2,28,33,34)
InChIKeyYPDIBIQZTIWETC-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.06
Rot. Bonds6

About 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 10769921) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
PubChem CID10769921
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H24N6O3S/c1-16-14-22(31(29-16)20-7-5-6-18(15-20)24(26)27)25(32)30(2)19-12-10-17(11-13-19)21-8-3-4-9-23(21)35(28,33)34/h3-15H,1-2H3,(H3,26,27)(H2,28,33,34)
InChIKeyYPDIBIQZTIWETC-UHFFFAOYSA-N
XLogP3.06
TPSA148.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.06
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 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (CID 10769921) is 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)N(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is YPDIBIQZTIWETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16-14-22(31(29-16)20-7-5-6-18(15-20)24(26)27)25(32)30(2)19-12-10-17(11-13-19)21-8-3-4-9-23(21)35(28,33)34/h3-15H,1-2H3,(H3,26,27)(H2,28,33,34).
What are the key properties of 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 10769921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).