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

C11H12N2O4 — CID 135502906

IUPAC1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(O)c(O)c2O)=N1
InChIInChI=1S/C11H12N2O4/c1-6(14)13-5-4-8(12-13)7-2-3-9(15)11(17)10(7)16/h2-3,15-17H,4-5H2,1H3
InChIKeyUEGRGKSBZYPSMR-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.76
Rot. Bonds1

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

1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135502906) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135502906
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(O)c(O)c2O)=N1
InChIInChI=1S/C11H12N2O4/c1-6(14)13-5-4-8(12-13)7-2-3-9(15)11(17)10(7)16/h2-3,15-17H,4-5H2,1H3
InChIKeyUEGRGKSBZYPSMR-UHFFFAOYSA-N
XLogP0.76
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Dihydro-(1H)-pyrazole derivative, 3m
CID 135489458
4,5-Dihydro-(1H)-pyrazole derivative, 3o
CID 135530194
1-[5-(2,4-Dihydroxyphenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136226203
1-[5-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136240894
1-[5-(3,5-Dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71583547
1-[3-(3,4-Dihydroxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136226204
5-(2,3,4-Trihydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 137289055
5-(2,4-Dihydroxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboxylic acid
CID 175183824
2-(dimethylamino)-N-[1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide
CID 3885902
1-[(3S)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 129373204
1-[(3R)-5-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 129373205
2-(dimethylamino)-N-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]acetamide
CID 135613453

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135502906) is 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1CCC(c2ccc(O)c(O)c2O)=N1.
What is the InChIKey of 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is UEGRGKSBZYPSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6(14)13-5-4-8(12-13)7-2-3-9(15)11(17)10(7)16/h2-3,15-17H,4-5H2,1H3.
What are the key properties of 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 236.23 g/mol, XLogP of 0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,4-trihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135502906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).