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

C16H11Br2FN4O — CID 135467516

IUPAC4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ncc(Br)cc1Br
InChIInChI=1S/C16H11Br2FN4O/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/b21-8+
InChIKeyGJUBHLXIJKRWRW-ODCIPOBUSA-N
MW454.10 g/mol
LogP4.28
Rot. Bonds3

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

4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135467516) has the molecular formula C16H11Br2FN4O and a molecular weight of 454.10 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135467516
Molecular FormulaC16H11Br2FN4O
Molecular Weight454.10 g/mol
Exact Mass451.93
IUPAC Name4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ncc(Br)cc1Br
InChIInChI=1S/C16H11Br2FN4O/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/b21-8+
InChIKeyGJUBHLXIJKRWRW-ODCIPOBUSA-N
XLogP4.28
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.10
LogP ≤ 54.28
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]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (CID 135467516) is 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ncc(Br)cc1Br.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is GJUBHLXIJKRWRW-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H11Br2FN4O/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/b21-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 454.10 g/mol, XLogP of 4.28, 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]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135467516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).