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

C24H20FN5O — CID 10597827

IUPAC2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3F)cc2)c1
InChIInChI=1S/C24H20FN5O/c1-15-13-22(30(29-15)19-6-4-5-17(14-19)23(26)27)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-21(20)25/h2-14H,1H3,(H3,26,27)(H,28,31)
InChIKeySWTCKWGXIDHDEF-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.52
Rot. Bonds5

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

2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 10597827) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID10597827
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3F)cc2)c1
InChIInChI=1S/C24H20FN5O/c1-15-13-22(30(29-15)19-6-4-5-17(14-19)23(26)27)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-21(20)25/h2-14H,1H3,(H3,26,27)(H,28,31)
InChIKeySWTCKWGXIDHDEF-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 10597827) is 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3F)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is SWTCKWGXIDHDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-15-13-22(30(29-15)19-6-4-5-17(14-19)23(26)27)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-21(20)25/h2-14H,1H3,(H3,26,27)(H,28,31).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N-[4-(2-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-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 10597827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).