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

C21H24N2O6 — CID 135908147

IUPAC1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)ccc1O
InChIInChI=1S/C21H24N2O6/c1-12(24)23-16(14-9-19(27-3)21(29-5)20(10-14)28-4)11-15(22-23)13-6-7-17(25)18(8-13)26-2/h6-10,16,25H,11H2,1-5H3
InChIKeyOLGQAEJKONXUAZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.12
Rot. Bonds6

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

1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135908147) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135908147
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)ccc1O
InChIInChI=1S/C21H24N2O6/c1-12(24)23-16(14-9-19(27-3)21(29-5)20(10-14)28-4)11-15(22-23)13-6-7-17(25)18(8-13)26-2/h6-10,16,25H,11H2,1-5H3
InChIKeyOLGQAEJKONXUAZ-UHFFFAOYSA-N
XLogP3.12
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135908147) is 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)ccc1O.
What is the InChIKey of 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OLGQAEJKONXUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-12(24)23-16(14-9-19(27-3)21(29-5)20(10-14)28-4)11-15(22-23)13-6-7-17(25)18(8-13)26-2/h6-10,16,25H,11H2,1-5H3.
What are the key properties of 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 400.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135908147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).