3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C15H16N2O3 — CID 4866840

IUPAC3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccnn2C)cc1OC
InChIInChI=1S/C15H16N2O3/c1-17-12(8-9-16-17)13(18)6-4-11-5-7-14(19-2)15(10-11)20-3/h4-10H,1-3H3
InChIKeyCGOYCMRUDYETJV-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.33
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 4866840) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID4866840
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccnn2C)cc1OC
InChIInChI=1S/C15H16N2O3/c1-17-12(8-9-16-17)13(18)6-4-11-5-7-14(19-2)15(10-11)20-3/h4-10H,1-3H3
InChIKeyCGOYCMRUDYETJV-UHFFFAOYSA-N
XLogP2.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-[4-(diethylamino)phenyl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565142
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
2-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanone
CID 63960954
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 4866840) is 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccnn2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is CGOYCMRUDYETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17-12(8-9-16-17)13(18)6-4-11-5-7-14(19-2)15(10-11)20-3/h4-10H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 272.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 4866840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).