1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C19H20N2O4 — CID 2954513

IUPAC1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3O)=NN2C(C)=O)cc1OC
InChIInChI=1S/C19H20N2O4/c1-12(22)21-16(13-8-9-18(24-2)19(10-13)25-3)11-15(20-21)14-6-4-5-7-17(14)23/h4-10,16,23H,11H2,1-3H3
InChIKeyVOOIVILQOWPJQS-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.11
Rot. Bonds4

About 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 2954513) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID2954513
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3O)=NN2C(C)=O)cc1OC
InChIInChI=1S/C19H20N2O4/c1-12(22)21-16(13-8-9-18(24-2)19(10-13)25-3)11-15(20-21)14-6-4-5-7-17(14)23/h4-10,16,23H,11H2,1-3H3
InChIKeyVOOIVILQOWPJQS-UHFFFAOYSA-N
XLogP3.11
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
N-formyl-5-(-4'-methoxyphenyl)-3-phenylpyrazoline (1g)
CID 12671426
6-(3,4-Dimethoxyphenyl)-2-(5-phenylpentyl)pyridazin-3-one
CID 11153159
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
(4-hydroxy-3-methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149917
1-acetyl-5-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4246984
(3,4-Dimethoxyphenyl)(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 600721
(3,4-dimethoxyphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149919
(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 5201255
4-(3,4-Dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10873246

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 2954513) is 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3O)=NN2C(C)=O)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VOOIVILQOWPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(22)21-16(13-8-9-18(24-2)19(10-13)25-3)11-15(20-21)14-6-4-5-7-17(14)23/h4-10,16,23H,11H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).