(E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one

C25H19BrN2O — CID 118734044

IUPAC(E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccc(Br)cc3)cc2/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H19BrN2O/c1-18-7-9-20(10-8-18)25-21(11-16-24(29)19-5-3-2-4-6-19)17-28(27-25)23-14-12-22(26)13-15-23/h2-17H,1H3/b16-11+
InChIKeyBUDXDWMSKLFVME-LFIBNONCSA-N
MW443.34 g/mol
LogP6.51
Rot. Bonds5

About (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one

(E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one (PubChem CID 118734044) has the molecular formula C25H19BrN2O and a molecular weight of 443.34 g/mol. Its IUPAC name is (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
PubChem CID118734044
Molecular FormulaC25H19BrN2O
Molecular Weight443.34 g/mol
Exact Mass442.07
IUPAC Name(E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccc(Br)cc3)cc2/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H19BrN2O/c1-18-7-9-20(10-8-18)25-21(11-16-24(29)19-5-3-2-4-6-19)17-28(27-25)23-14-12-22(26)13-15-23/h2-17H,1H3/b16-11+
InChIKeyBUDXDWMSKLFVME-LFIBNONCSA-N
XLogP6.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one (CID 118734044) is (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-c2nn(-c3ccc(Br)cc3)cc2/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
The InChIKey is BUDXDWMSKLFVME-LFIBNONCSA-N. The full InChI is InChI=1S/C25H19BrN2O/c1-18-7-9-20(10-8-18)25-21(11-16-24(29)19-5-3-2-4-6-19)17-28(27-25)23-14-12-22(26)13-15-23/h2-17H,1H3/b16-11+.
What are the key properties of (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one has a molecular weight of 443.34 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-bromophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 118734044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).