(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C25H18Cl2N2O2 — CID 45102865

IUPAC(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H18Cl2N2O2/c1-16-13-24(31)21(14-22(16)27)23(30)12-9-18-15-29(20-5-3-2-4-6-20)28-25(18)17-7-10-19(26)11-8-17/h2-15,31H,1H3/b12-9+
InChIKeyFHIMRQAXEGGHKF-FMIVXFBMSA-N
MW449.34 g/mol
LogP6.76
Rot. Bonds5

About (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 45102865) has the molecular formula C25H18Cl2N2O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID45102865
Molecular FormulaC25H18Cl2N2O2
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H18Cl2N2O2/c1-16-13-24(31)21(14-22(16)27)23(30)12-9-18-15-29(20-5-3-2-4-6-20)28-25(18)17-7-10-19(26)11-8-17/h2-15,31H,1H3/b12-9+
InChIKeyFHIMRQAXEGGHKF-FMIVXFBMSA-N
XLogP6.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
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
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
CID 4014112
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227007
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 4704593

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 45102865) is (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is Cc1cc(O)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is FHIMRQAXEGGHKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2/c1-16-13-24(31)21(14-22(16)27)23(30)12-9-18-15-29(20-5-3-2-4-6-20)28-25(18)17-7-10-19(26)11-8-17/h2-15,31H,1H3/b12-9+.
What are the key properties of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 449.34 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 45102865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).