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

C19H20N2O5 — CID 135430126

IUPAC1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(O)cc3O)=NN2C(C)=O)c(OC)c1
InChIInChI=1S/C19H20N2O5/c1-11(22)21-17(15-7-5-13(25-2)9-19(15)26-3)10-16(20-21)14-6-4-12(23)8-18(14)24/h4-9,17,23-24H,10H2,1-3H3
InChIKeyJIQXQICRMHKSEN-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.81
Rot. Bonds4

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

1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135430126) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135430126
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(O)cc3O)=NN2C(C)=O)c(OC)c1
InChIInChI=1S/C19H20N2O5/c1-11(22)21-17(15-7-5-13(25-2)9-19(15)26-3)10-16(20-21)14-6-4-12(23)8-18(14)24/h4-9,17,23-24H,10H2,1-3H3
InChIKeyJIQXQICRMHKSEN-UHFFFAOYSA-N
XLogP2.81
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(3-(2,6-dihydroxyphenyl)-5-m-tolyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 135412828
1-(3-(2,4-dihydroxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 135509938
N-formyl-5-(-4'-methoxyphenyl)-3-phenylpyrazoline (1g)
CID 12671426
1-(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2954513
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
(3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3824617
Methyl 5-(3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733348
Methyl 5-(3-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733361
(3-(2-hydroxy-4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 4311074
1-[5-(2,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 4139131
4,5-Dihydro-(1H)-pyrazole derivative, 3h
CID 11608481
4,5-Dihydro-(1H)-pyrazole derivative, 1c
CID 135445975

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135430126) is 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc(O)cc3O)=NN2C(C)=O)c(OC)c1.
What is the InChIKey of 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is JIQXQICRMHKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(22)21-17(15-7-5-13(25-2)9-19(15)26-3)10-16(20-21)14-6-4-12(23)8-18(14)24/h4-9,17,23-24H,10H2,1-3H3.
What are the key properties of 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 356.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135430126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).