(1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide

C25H18BrN5O — CID 11005395

IUPAC(1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide
SMILESCc1ccc(-n2nc(C(=O)/C(Br)=N\Nc3ccccc3)c(C#N)c2-c2ccccc2)cc1
InChIInChI=1S/C25H18BrN5O/c1-17-12-14-20(15-13-17)31-23(18-8-4-2-5-9-18)21(16-27)22(30-31)24(32)25(26)29-28-19-10-6-3-7-11-19/h2-15,28H,1H3/b29-25+
InChIKeyGUXPPLVUXYRCGR-XLVZBRSZSA-N
MW484.36 g/mol
LogP5.72
Rot. Bonds6

About (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide

(1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide (PubChem CID 11005395) has the molecular formula C25H18BrN5O and a molecular weight of 484.36 g/mol. Its IUPAC name is (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide.

Molecular Properties

Compound Name(1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide
PubChem CID11005395
Molecular FormulaC25H18BrN5O
Molecular Weight484.36 g/mol
Exact Mass483.07
IUPAC Name(1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide
SMILESCc1ccc(-n2nc(C(=O)/C(Br)=N\Nc3ccccc3)c(C#N)c2-c2ccccc2)cc1
InChIInChI=1S/C25H18BrN5O/c1-17-12-14-20(15-13-17)31-23(18-8-4-2-5-9-18)21(16-27)22(30-31)24(32)25(26)29-28-19-10-6-3-7-11-19/h2-15,28H,1H3/b29-25+
InChIKeyGUXPPLVUXYRCGR-XLVZBRSZSA-N
XLogP5.72
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide?
The IUPAC name of (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide (CID 11005395) is (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide.
What is the SMILES notation for (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide?
The canonical SMILES for (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide is Cc1ccc(-n2nc(C(=O)/C(Br)=N\Nc3ccccc3)c(C#N)c2-c2ccccc2)cc1.
What is the InChIKey of (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide?
The InChIKey is GUXPPLVUXYRCGR-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H18BrN5O/c1-17-12-14-20(15-13-17)31-23(18-8-4-2-5-9-18)21(16-27)22(30-31)24(32)25(26)29-28-19-10-6-3-7-11-19/h2-15,28H,1H3/b29-25+.
What are the key properties of (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide?
(1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide has a molecular weight of 484.36 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[4-cyano-1-(4-methylphenyl)-5-phenylpyrazol-3-yl]-2-oxo-N-phenylethanehydrazonoyl bromide is sourced from PubChem (CID 11005395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).