2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

C24H22N6O4S — CID 11027375

IUPAC2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(/C(N)=N\O)c2)n1
InChIInChI=1S/C24H22N6O4S/c1-15-13-21(30(28-15)19-6-4-5-17(14-19)23(25)29-32)24(31)27-18-11-9-16(10-12-18)20-7-2-3-8-22(20)35(26,33)34/h2-14,32H,1H3,(H2,25,29)(H,27,31)(H2,26,33,34)
InChIKeyPXWUQDADEQRCGM-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.84
Rot. Bonds6

About 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 11027375) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
PubChem CID11027375
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(/C(N)=N\O)c2)n1
InChIInChI=1S/C24H22N6O4S/c1-15-13-21(30(28-15)19-6-4-5-17(14-19)23(25)29-32)24(31)27-18-11-9-16(10-12-18)20-7-2-3-8-22(20)35(26,33)34/h2-14,32H,1H3,(H2,25,29)(H,27,31)(H2,26,33,34)
InChIKeyPXWUQDADEQRCGM-UHFFFAOYSA-N
XLogP2.84
TPSA165.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (CID 11027375) is 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(/C(N)=N\O)c2)n1.
What is the InChIKey of 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is PXWUQDADEQRCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-15-13-21(30(28-15)19-6-4-5-17(14-19)23(25)29-32)24(31)27-18-11-9-16(10-12-18)20-7-2-3-8-22(20)35(26,33)34/h2-14,32H,1H3,(H2,25,29)(H,27,31)(H2,26,33,34).
What are the key properties of 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 490.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 11027375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).