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

C21H24N2O5 — CID 3163680

IUPAC1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C21H24N2O5/c1-13(24)23-18(12-17(22-23)14-6-8-16(25-2)9-7-14)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11,18H,12H2,1-5H3
InChIKeyCKCALOKAIQJMGU-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.42
Rot. Bonds6

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

1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3163680) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3163680
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C21H24N2O5/c1-13(24)23-18(12-17(22-23)14-6-8-16(25-2)9-7-14)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11,18H,12H2,1-5H3
InChIKeyCKCALOKAIQJMGU-UHFFFAOYSA-N
XLogP3.42
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
1-(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2954513
6-(3,4-Dimethoxyphenyl)-2-(5-phenylpentyl)pyridazin-3-one
CID 11153159
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
1-acetyl-5-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4246984
(3,4-Dimethoxyphenyl)(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 600721
(3,4-dimethoxyphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149919
1-[2-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 44627888
A-105972
CID 9886411
4-(3,4-Dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10895444

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3163680) is 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CKCALOKAIQJMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(24)23-18(12-17(22-23)14-6-8-16(25-2)9-7-14)15-10-19(26-3)21(28-5)20(11-15)27-4/h6-11,18H,12H2,1-5H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 384.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3163680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).