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

C18H18N2O3 — CID 135524872

IUPAC1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(C)cc1
InChIInChI=1S/C18H18N2O3/c1-11-3-5-13(6-4-11)17-10-16(19-20(17)12(2)21)15-8-7-14(22)9-18(15)23/h3-9,17,22-23H,10H2,1-2H3
InChIKeyAFNVDBXJVZCFLO-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds2

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

1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135524872) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135524872
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(C)cc1
InChIInChI=1S/C18H18N2O3/c1-11-3-5-13(6-4-11)17-10-16(19-20(17)12(2)21)15-8-7-14(22)9-18(15)23/h3-9,17,22-23H,10H2,1-2H3
InChIKeyAFNVDBXJVZCFLO-UHFFFAOYSA-N
XLogP3.10
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135524872) is 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(C)cc1.
What is the InChIKey of 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AFNVDBXJVZCFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-3-5-13(6-4-11)17-10-16(19-20(17)12(2)21)15-8-7-14(22)9-18(15)23/h3-9,17,22-23H,10H2,1-2H3.
What are the key properties of 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 310.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dihydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135524872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).