4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

C19H18FN3O — CID 135727485

IUPAC4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccccc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H18FN3O/c1-13(21-12-15-6-4-3-5-7-15)18-14(2)22-23(19(18)24)17-10-8-16(20)9-11-17/h3-11,22H,12H2,1-2H3/b21-13+
InChIKeyPTXXBYLXRLZGCM-FYJGNVAPSA-N
MW323.37 g/mol
LogP3.62
Rot. Bonds4

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

4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135727485) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135727485
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccccc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H18FN3O/c1-13(21-12-15-6-4-3-5-7-15)18-14(2)22-23(19(18)24)17-10-8-16(20)9-11-17/h3-11,22H,12H2,1-2H3/b21-13+
InChIKeyPTXXBYLXRLZGCM-FYJGNVAPSA-N
XLogP3.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135543540
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135624762
2-(4-fluorophenyl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135648620
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136755568
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728422
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727477
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728155
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135644464
2-(4-methoxyphenyl)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727507
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135728393
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154

Frequently Asked Questions

What is the IUPAC name of 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (CID 135727485) is 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is C/C(=N\Cc1ccccc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is PTXXBYLXRLZGCM-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-13(21-12-15-6-4-3-5-7-15)18-14(2)22-23(19(18)24)17-10-8-16(20)9-11-17/h3-11,22H,12H2,1-2H3/b21-13+.
What are the key properties of 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 323.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).