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

C18H18N2O3 — CID 135495099

IUPAC1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H18N2O3/c1-12(21)20-18(14-5-9-16(23-2)10-6-14)11-17(19-20)13-3-7-15(22)8-4-13/h3-10,18,22H,11H2,1-2H3
InChIKeyDBHNGALCTKSHMU-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds3

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

1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135495099) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135495099
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H18N2O3/c1-12(21)20-18(14-5-9-16(23-2)10-6-14)11-17(19-20)13-3-7-15(22)8-4-13/h3-10,18,22H,11H2,1-2H3
InChIKeyDBHNGALCTKSHMU-UHFFFAOYSA-N
XLogP3.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135495099) is 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DBHNGALCTKSHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(21)20-18(14-5-9-16(23-2)10-6-14)11-17(19-20)13-3-7-15(22)8-4-13/h3-10,18,22H,11H2,1-2H3.
What are the key properties of 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 310.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135495099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).