(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C18H13BrN2O — CID 9026830

IUPAC(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O/c19-16-9-7-15(8-10-16)18(22)11-6-14-12-20-21(13-14)17-4-2-1-3-5-17/h1-13H/b11-6+
InChIKeyJFWDVMZFWRUXGP-IZZDOVSWSA-N
MW353.22 g/mol
LogP4.53
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9026830) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9026830
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O/c19-16-9-7-15(8-10-16)18(22)11-6-14-12-20-21(13-14)17-4-2-1-3-5-17/h1-13H/b11-6+
InChIKeyJFWDVMZFWRUXGP-IZZDOVSWSA-N
XLogP4.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.53
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)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 9026830) is (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JFWDVMZFWRUXGP-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H13BrN2O/c19-16-9-7-15(8-10-16)18(22)11-6-14-12-20-21(13-14)17-4-2-1-3-5-17/h1-13H/b11-6+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 353.22 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9026830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).