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

C16H12Br2N4O — CID 135467521

IUPAC4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ncc(Br)cc1Br
InChIInChI=1S/C16H12Br2N4O/c1-10-13(9-20-15-14(18)7-11(17)8-19-15)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,21H,1H3/b20-9+
InChIKeyBEVJSIQLWXCXRC-AWQFTUOYSA-N
MW436.11 g/mol
LogP4.14
Rot. Bonds3

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

4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135467521) has the molecular formula C16H12Br2N4O and a molecular weight of 436.11 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135467521
Molecular FormulaC16H12Br2N4O
Molecular Weight436.11 g/mol
Exact Mass433.94
IUPAC Name4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ncc(Br)cc1Br
InChIInChI=1S/C16H12Br2N4O/c1-10-13(9-20-15-14(18)7-11(17)8-19-15)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,21H,1H3/b20-9+
InChIKeyBEVJSIQLWXCXRC-AWQFTUOYSA-N
XLogP4.14
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.11
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135467521) is 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ncc(Br)cc1Br.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BEVJSIQLWXCXRC-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H12Br2N4O/c1-10-13(9-20-15-14(18)7-11(17)8-19-15)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,21H,1H3/b20-9+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 436.11 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).