4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H15BrFN3O — CID 3531138

IUPAC4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(F)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15BrFN3O/c1-12-17(21-11-13-8-9-16(20)15(19)10-13)18(24)23(22(12)2)14-6-4-3-5-7-14/h3-11H,1-2H3/b21-11+
InChIKeyQUKDXKIALQRAIM-SRZZPIQSSA-N
MW388.24 g/mol
LogP4.14
Rot. Bonds3

About 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3531138) has the molecular formula C18H15BrFN3O and a molecular weight of 388.24 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3531138
Molecular FormulaC18H15BrFN3O
Molecular Weight388.24 g/mol
Exact Mass387.04
IUPAC Name4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(F)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15BrFN3O/c1-12-17(21-11-13-8-9-16(20)15(19)10-13)18(24)23(22(12)2)14-6-4-3-5-7-14/h3-11H,1-2H3/b21-11+
InChIKeyQUKDXKIALQRAIM-SRZZPIQSSA-N
XLogP4.14
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3531138) is 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(F)c(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is QUKDXKIALQRAIM-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H15BrFN3O/c1-12-17(21-11-13-8-9-16(20)15(19)10-13)18(24)23(22(12)2)14-6-4-3-5-7-14/h3-11H,1-2H3/b21-11+.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 388.24 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3531138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).