1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H15ClN2O3 — CID 135453059

IUPAC1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(O)cccc2O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c1-10(21)20-14(11-5-7-12(18)8-6-11)9-13(19-20)17-15(22)3-2-4-16(17)23/h2-8,14,22-23H,9H2,1H3
InChIKeyHNZOTFPWWGTZJC-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.45
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135453059) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135453059
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(O)cccc2O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c1-10(21)20-14(11-5-7-12(18)8-6-11)9-13(19-20)17-15(22)3-2-4-16(17)23/h2-8,14,22-23H,9H2,1H3
InChIKeyHNZOTFPWWGTZJC-UHFFFAOYSA-N
XLogP3.45
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-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

1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136718262
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
1-[5-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 170788089
1-[5-(2,3-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 91182866
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896694
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
1-[5-(3,5-dichloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 135503895
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135453059) is 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(O)cccc2O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HNZOTFPWWGTZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-10(21)20-14(11-5-7-12(18)8-6-11)9-13(19-20)17-15(22)3-2-4-16(17)23/h2-8,14,22-23H,9H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 330.77 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135453059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).