2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C19H16Br2FN3O — CID 135543540

IUPAC2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccc(F)cc1)c1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O
InChIInChI=1S/C19H16Br2FN3O/c1-11(23-10-13-3-6-15(22)7-4-13)18-12(2)24-25(19(18)26)17-8-5-14(20)9-16(17)21/h3-9,24H,10H2,1-2H3/b23-11+
InChIKeyPEURXCCVDRWJEZ-FOKLQQMPSA-N
MW481.16 g/mol
LogP5.15
Rot. Bonds4

About 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135543540) has the molecular formula C19H16Br2FN3O and a molecular weight of 481.16 g/mol. Its IUPAC name is 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135543540
Molecular FormulaC19H16Br2FN3O
Molecular Weight481.16 g/mol
Exact Mass478.96
IUPAC Name2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccc(F)cc1)c1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O
InChIInChI=1S/C19H16Br2FN3O/c1-11(23-10-13-3-6-15(22)7-4-13)18-12(2)24-25(19(18)26)17-8-5-14(20)9-16(17)21/h3-9,24H,10H2,1-2H3/b23-11+
InChIKeyPEURXCCVDRWJEZ-FOKLQQMPSA-N
XLogP5.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.16
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-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 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135543540) is 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is C/C(=N\Cc1ccc(F)cc1)c1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O.
What is the InChIKey of 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is PEURXCCVDRWJEZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H16Br2FN3O/c1-11(23-10-13-3-6-15(22)7-4-13)18-12(2)24-25(19(18)26)17-8-5-14(20)9-16(17)21/h3-9,24H,10H2,1-2H3/b23-11+.
What are the key properties of 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 481.16 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135543540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).