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

C18H14Br2FN3O — CID 1274257

IUPAC2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2Br)c(=O)c1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C18H14Br2FN3O/c1-11-15(10-22-9-12-2-5-14(21)6-3-12)18(25)24(23-11)17-7-4-13(19)8-16(17)20/h2-8,10,23H,9H2,1H3/b22-10+
InChIKeyXSOLIKMXROESHO-LSHDLFTRSA-N
MW467.14 g/mol
LogP4.76
Rot. Bonds4

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

2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 1274257) has the molecular formula C18H14Br2FN3O and a molecular weight of 467.14 g/mol. Its IUPAC name is 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID1274257
Molecular FormulaC18H14Br2FN3O
Molecular Weight467.14 g/mol
Exact Mass464.95
IUPAC Name2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2Br)c(=O)c1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C18H14Br2FN3O/c1-11-15(10-22-9-12-2-5-14(21)6-3-12)18(25)24(23-11)17-7-4-13(19)8-16(17)20/h2-8,10,23H,9H2,1H3/b22-10+
InChIKeyXSOLIKMXROESHO-LSHDLFTRSA-N
XLogP4.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.14
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one (CID 1274257) is 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)cc2Br)c(=O)c1/C=N/Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is XSOLIKMXROESHO-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H14Br2FN3O/c1-11-15(10-22-9-12-2-5-14(21)6-3-12)18(25)24(23-11)17-7-4-13(19)8-16(17)20/h2-8,10,23H,9H2,1H3/b22-10+.
What are the key properties of 2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 467.14 g/mol, XLogP of 4.76, 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-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1274257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).