4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one

C16H12FN3O — CID 91699618

IUPAC4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=N/c1ccc(F)cc1
InChIInChI=1S/C16H12FN3O/c1-11-15(18-13-9-7-12(17)8-10-13)16(21)20(19-11)14-5-3-2-4-6-14/h2-10H,1H3/b18-15+
InChIKeyLBCZFXUIODQVCI-OBGWFSINSA-N
MW281.29 g/mol
LogP3.32
Rot. Bonds2

About 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one

4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one (PubChem CID 91699618) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one
PubChem CID91699618
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=N/c1ccc(F)cc1
InChIInChI=1S/C16H12FN3O/c1-11-15(18-13-9-7-12(17)8-10-13)16(21)20(19-11)14-5-3-2-4-6-14/h2-10H,1H3/b18-15+
InChIKeyLBCZFXUIODQVCI-OBGWFSINSA-N
XLogP3.32
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one (CID 91699618) is 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=N/c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LBCZFXUIODQVCI-OBGWFSINSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-11-15(18-13-9-7-12(17)8-10-13)16(21)20(19-11)14-5-3-2-4-6-14/h2-10H,1H3/b18-15+.
What are the key properties of 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one?
4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 281.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)imino-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 91699618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).