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

C18H18N2O2 — CID 135514579

IUPAC1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C18H18N2O2/c1-12-3-5-15(6-4-12)18-11-17(19-20(18)13(2)21)14-7-9-16(22)10-8-14/h3-10,18,22H,11H2,1-2H3
InChIKeyOTKYBHJATNXEPG-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.40
Rot. Bonds2

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

1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135514579) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135514579
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C18H18N2O2/c1-12-3-5-15(6-4-12)18-11-17(19-20(18)13(2)21)14-7-9-16(22)10-8-14/h3-10,18,22H,11H2,1-2H3
InChIKeyOTKYBHJATNXEPG-UHFFFAOYSA-N
XLogP3.40
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135514579) is 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(C)cc1.
What is the InChIKey of 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OTKYBHJATNXEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-3-5-15(6-4-12)18-11-17(19-20(18)13(2)21)14-7-9-16(22)10-8-14/h3-10,18,22H,11H2,1-2H3.
What are the key properties of 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 294.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135514579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).