2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C24H21FN6O3S — CID 54208616

IUPAC2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccc(F)cc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)19-4-2-3-16(12-19)23(26)27)24(32)29-18-8-5-15(6-9-18)20-10-7-17(25)13-22(20)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
InChIKeyPUIANBFBHULFJN-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.17
Rot. Bonds6

About 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 54208616) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID54208616
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccc(F)cc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)19-4-2-3-16(12-19)23(26)27)24(32)29-18-8-5-15(6-9-18)20-10-7-17(25)13-22(20)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
InChIKeyPUIANBFBHULFJN-UHFFFAOYSA-N
XLogP3.17
TPSA156.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.17
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

Dpc-423
CID 9937921
1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
Dpc-602
CID 9915041
N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44369271
1-(3-amino-1H-indazol-5-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10299889
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-cyanophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10790019
1-(2-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10906426
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 54208616) is 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccc(F)cc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PUIANBFBHULFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)19-4-2-3-16(12-19)23(26)27)24(32)29-18-8-5-15(6-9-18)20-10-7-17(25)13-22(20)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 54208616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).