2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C16H11Br2ClN4O — CID 1353192

IUPAC2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br
InChIInChI=1S/C16H11Br2ClN4O/c1-9-13(8-21-15-14(18)6-10(17)7-20-15)16(24)23(22-9)12-4-2-11(19)3-5-12/h2-8,22H,1H3
InChIKeyFDTIYCXULWKNPR-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.80
Rot. Bonds3

About 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 1353192) has the molecular formula C16H11Br2ClN4O and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID1353192
Molecular FormulaC16H11Br2ClN4O
Molecular Weight470.55 g/mol
Exact Mass467.90
IUPAC Name2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br
InChIInChI=1S/C16H11Br2ClN4O/c1-9-13(8-21-15-14(18)6-10(17)7-20-15)16(24)23(22-9)12-4-2-11(19)3-5-12/h2-8,22H,1H3
InChIKeyFDTIYCXULWKNPR-UHFFFAOYSA-N
XLogP4.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135467516
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135467521
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
5-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135460528
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 136822820
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 1353192) is 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is FDTIYCXULWKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClN4O/c1-9-13(8-21-15-14(18)6-10(17)7-20-15)16(24)23(22-9)12-4-2-11(19)3-5-12/h2-8,22H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 470.55 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1353192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).