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

C19H20N2O4 — CID 86820212

IUPAC1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(OC)cc(C2=NN(C(C)=O)C(c3ccccc3O)C2)c1
InChIInChI=1S/C19H20N2O4/c1-12(22)21-18(16-6-4-5-7-19(16)23)11-17(20-21)13-8-14(24-2)10-15(9-13)25-3/h4-10,18,23H,11H2,1-3H3
InChIKeyLFIDYIJIWNLVGC-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.11
Rot. Bonds4

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

1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 86820212) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID86820212
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(OC)cc(C2=NN(C(C)=O)C(c3ccccc3O)C2)c1
InChIInChI=1S/C19H20N2O4/c1-12(22)21-18(16-6-4-5-7-19(16)23)11-17(20-21)13-8-14(24-2)10-15(9-13)25-3/h4-10,18,23H,11H2,1-3H3
InChIKeyLFIDYIJIWNLVGC-UHFFFAOYSA-N
XLogP3.11
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97352504
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7220051
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
1-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 2975411
(2-chlorophenyl)-[(3S)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 40554560
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822
2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 3254809
1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8721763
2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 7741724
(2-chlorophenyl)-[(3R)-3-(2,3-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798932

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 86820212) is 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cc(OC)cc(C2=NN(C(C)=O)C(c3ccccc3O)C2)c1.
What is the InChIKey of 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LFIDYIJIWNLVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(22)21-18(16-6-4-5-7-19(16)23)11-17(20-21)13-8-14(24-2)10-15(9-13)25-3/h4-10,18,23H,11H2,1-3H3.
What are the key properties of 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 86820212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).