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

C18H18N2O4 — CID 135530073

IUPAC1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3c(O)cccc3O)=NN2C(C)=O)cc1
InChIInChI=1S/C18H18N2O4/c1-11(21)20-15(12-6-8-13(24-2)9-7-12)10-14(19-20)18-16(22)4-3-5-17(18)23/h3-9,15,22-23H,10H2,1-2H3
InChIKeyJMTSXXXUEHMHOF-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.80
Rot. Bonds3

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

1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135530073) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135530073
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3c(O)cccc3O)=NN2C(C)=O)cc1
InChIInChI=1S/C18H18N2O4/c1-11(21)20-15(12-6-8-13(24-2)9-7-12)10-14(19-20)18-16(22)4-3-5-17(18)23/h3-9,15,22-23H,10H2,1-2H3
InChIKeyJMTSXXXUEHMHOF-UHFFFAOYSA-N
XLogP2.80
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135530073) is 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3c(O)cccc3O)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is JMTSXXXUEHMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(21)20-15(12-6-8-13(24-2)9-7-12)10-14(19-20)18-16(22)4-3-5-17(18)23/h3-9,15,22-23H,10H2,1-2H3.
What are the key properties of 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 326.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dihydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135530073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).