(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

C20H18N2O2 — CID 31247802

IUPAC(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C20H18N2O2/c1-15-18(14-21-22(15)17-9-4-3-5-10-17)19(23)13-12-16-8-6-7-11-20(16)24-2/h3-14H,1-2H3/b13-12+
InChIKeyDEXBQYVPPMQCTC-OUKQBFOZSA-N
MW318.38 g/mol
LogP4.09
Rot. Bonds5

About (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 31247802) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID31247802
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C20H18N2O2/c1-15-18(14-21-22(15)17-9-4-3-5-10-17)19(23)13-12-16-8-6-7-11-20(16)24-2/h3-14H,1-2H3/b13-12+
InChIKeyDEXBQYVPPMQCTC-OUKQBFOZSA-N
XLogP4.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.09
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)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 31247802) is (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DEXBQYVPPMQCTC-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-15-18(14-21-22(15)17-9-4-3-5-10-17)19(23)13-12-16-8-6-7-11-20(16)24-2/h3-14H,1-2H3/b13-12+.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 318.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 31247802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).