(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one

C25H18BrClN2O2 — CID 155810674

IUPAC(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3cccc(Cl)c3)cc2/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrClN2O2/c1-31-23-12-7-18(8-13-23)25-19(9-14-24(30)17-5-10-20(26)11-6-17)16-29(28-25)22-4-2-3-21(27)15-22/h2-16H,1H3/b14-9+
InChIKeySYKQEYWULNRZAH-NTEUORMPSA-N
MW493.79 g/mol
LogP6.86
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155810674) has the molecular formula C25H18BrClN2O2 and a molecular weight of 493.79 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID155810674
Molecular FormulaC25H18BrClN2O2
Molecular Weight493.79 g/mol
Exact Mass492.02
IUPAC Name(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3cccc(Cl)c3)cc2/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrClN2O2/c1-31-23-12-7-18(8-13-23)25-19(9-14-24(30)17-5-10-20(26)11-6-17)16-29(28-25)22-4-2-3-21(27)15-22/h2-16H,1H3/b14-9+
InChIKeySYKQEYWULNRZAH-NTEUORMPSA-N
XLogP6.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.79
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 170987824
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 47078670
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830507
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830508
4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione
CID 155813387
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155810674) is (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3cccc(Cl)c3)cc2/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is SYKQEYWULNRZAH-NTEUORMPSA-N. The full InChI is InChI=1S/C25H18BrClN2O2/c1-31-23-12-7-18(8-13-23)25-19(9-14-24(30)17-5-10-20(26)11-6-17)16-29(28-25)22-4-2-3-21(27)15-22/h2-16H,1H3/b14-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 493.79 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155810674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).