2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C18H14BrF2N3O — CID 979376

IUPAC2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(Br)ccc1-n1[nH]c(C)c(/C=N/c2ccc(F)cc2F)c1=O
InChIInChI=1S/C18H14BrF2N3O/c1-10-7-12(19)3-6-17(10)24-18(25)14(11(2)23-24)9-22-16-5-4-13(20)8-15(16)21/h3-9,23H,1-2H3/b22-9+
InChIKeyJYYLGOWKHAMTKS-LSFURLLWSA-N
MW406.23 g/mol
LogP4.57
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 979376) has the molecular formula C18H14BrF2N3O and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID979376
Molecular FormulaC18H14BrF2N3O
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(Br)ccc1-n1[nH]c(C)c(/C=N/c2ccc(F)cc2F)c1=O
InChIInChI=1S/C18H14BrF2N3O/c1-10-7-12(19)3-6-17(10)24-18(25)14(11(2)23-24)9-22-16-5-4-13(20)8-15(16)21/h3-9,23H,1-2H3/b22-9+
InChIKeyJYYLGOWKHAMTKS-LSFURLLWSA-N
XLogP4.57
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.57
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-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 979376) is 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(Br)ccc1-n1[nH]c(C)c(/C=N/c2ccc(F)cc2F)c1=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is JYYLGOWKHAMTKS-LSFURLLWSA-N. The full InChI is InChI=1S/C18H14BrF2N3O/c1-10-7-12(19)3-6-17(10)24-18(25)14(11(2)23-24)9-22-16-5-4-13(20)8-15(16)21/h3-9,23H,1-2H3/b22-9+.
What are the key properties of 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 406.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 979376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).