2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

C22H26N2O2 — CID 135958769

IUPAC2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H26N2O2/c1-4-16(5-2)22(26)24-20(17-12-10-15(3)11-13-17)14-19(23-24)18-8-6-7-9-21(18)25/h6-13,16,20,25H,4-5,14H2,1-3H3/t20-/m1/s1
InChIKeyZEOOYJIGXAYMHW-HXUWFJFHSA-N
MW350.46 g/mol
LogP4.81
Rot. Bonds5

About 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (PubChem CID 135958769) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
PubChem CID135958769
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H26N2O2/c1-4-16(5-2)22(26)24-20(17-12-10-15(3)11-13-17)14-19(23-24)18-8-6-7-9-21(18)25/h6-13,16,20,25H,4-5,14H2,1-3H3/t20-/m1/s1
InChIKeyZEOOYJIGXAYMHW-HXUWFJFHSA-N
XLogP4.81
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one 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

2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135895421
2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 136677544
2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135958768
[(3R)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822559
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822558
furan-2-yl-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 135556947
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
1-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(methylamino)ethanone
CID 42795722
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1399287
[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 135556951
(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 136790920
(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (CID 135958769) is 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is CCC(CC)C(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The InChIKey is ZEOOYJIGXAYMHW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-16(5-2)22(26)24-20(17-12-10-15(3)11-13-17)14-19(23-24)18-8-6-7-9-21(18)25/h6-13,16,20,25H,4-5,14H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is sourced from PubChem (CID 135958769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).