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

C24H22N2O4 — CID 5201255

IUPAC[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3ccccc3O)=NN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H22N2O4/c1-29-22-13-12-17(14-23(22)30-2)20-15-19(18-10-6-7-11-21(18)27)25-26(20)24(28)16-8-4-3-5-9-16/h3-14,20,27H,15H2,1-2H3
InChIKeyNCTZNXQQLNRIJV-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.40
Rot. Bonds5

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

[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 5201255) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID5201255
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3ccccc3O)=NN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H22N2O4/c1-29-22-13-12-17(14-23(22)30-2)20-15-19(18-10-6-7-11-21(18)27)25-26(20)24(28)16-8-4-3-5-9-16/h3-14,20,27H,15H2,1-2H3
InChIKeyNCTZNXQQLNRIJV-UHFFFAOYSA-N
XLogP4.40
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.40
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 [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 5201255) is [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2CC(c3ccccc3O)=NN2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is NCTZNXQQLNRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-22-13-12-17(14-23(22)30-2)20-15-19(18-10-6-7-11-21(18)27)25-26(20)24(28)16-8-4-3-5-9-16/h3-14,20,27H,15H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 402.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 5201255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).