2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one

C22H24FN3O — CID 135728393

IUPAC2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
SMILESCCCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H24FN3O/c1-3-4-8-15-24-16(2)20-21(17-9-6-5-7-10-17)25-26(22(20)27)19-13-11-18(23)12-14-19/h5-7,9-14,25H,3-4,8,15H2,1-2H3/b24-16+
InChIKeyCVYZQPRISJTTPQ-LFVJCYFKSA-N
MW365.45 g/mol
LogP4.97
Rot. Bonds7

About 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135728393) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID135728393
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
SMILESCCCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H24FN3O/c1-3-4-8-15-24-16(2)20-21(17-9-6-5-7-10-17)25-26(22(20)27)19-13-11-18(23)12-14-19/h5-7,9-14,25H,3-4,8,15H2,1-2H3/b24-16+
InChIKeyCVYZQPRISJTTPQ-LFVJCYFKSA-N
XLogP4.97
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728422
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728693
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135415018
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135624561
2-(4-fluorophenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 136755585
4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135624722
4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728640

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one (CID 135728393) is 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one is CCCCC/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is CVYZQPRISJTTPQ-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-3-4-8-15-24-16(2)20-21(17-9-6-5-7-10-17)25-26(22(20)27)19-13-11-18(23)12-14-19/h5-7,9-14,25H,3-4,8,15H2,1-2H3/b24-16+.
What are the key properties of 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 365.45 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).