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

C24H20FN5O — CID 54231096

IUPAC2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C24H20FN5O/c1-15-13-22(30(29-15)21-4-2-3-18(14-21)23(26)27)24(31)28-20-11-7-17(8-12-20)16-5-9-19(25)10-6-16/h2-14H,1H3,(H3,26,27)(H,28,31)
InChIKeyQJHVWSMCSPIHLI-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.52
Rot. Bonds5

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

2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 54231096) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID54231096
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C24H20FN5O/c1-15-13-22(30(29-15)21-4-2-3-18(14-21)23(26)27)24(31)28-20-11-7-17(8-12-20)16-5-9-19(25)10-6-16/h2-14H,1H3,(H3,26,27)(H,28,31)
InChIKeyQJHVWSMCSPIHLI-UHFFFAOYSA-N
XLogP4.52
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 18549495
2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide
CID 18549278
2-(4-carbamimidoylphenyl)-5-methyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 141001791
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(3-methyl-1,2,4-triazol-1-yl)pyrazole-5-carboxamide
CID 23646203
3-[5-[(4-bromophenyl)sulfamoyl]-3-methylpyrazol-1-yl]benzenecarboximidamide
CID 18549384
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
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
3-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 4015371
1,3-bis(4-fluorophenyl)-N-(4-methylphenyl)pyrazole-5-carboxamide
CID 4638093
N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane
CID 160994176
2-(6-fluoronaphthalen-2-yl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 21366667

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 54231096) is 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QJHVWSMCSPIHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-15-13-22(30(29-15)21-4-2-3-18(14-21)23(26)27)24(31)28-20-11-7-17(8-12-20)16-5-9-19(25)10-6-16/h2-14H,1H3,(H3,26,27)(H,28,31).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N-[4-(4-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 54231096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).