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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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).