1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone

C22H24N2O6 — CID 141435680

IUPAC1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
SMILESCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)cnn2C(C)=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-13(25)24-21(14-7-8-17(26-2)18(9-14)27-3)16(12-23-24)15-10-19(28-4)22(30-6)20(11-15)29-5/h7-12H,1-6H3
InChIKeyJEYNGPVEPGBBPQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.92
Rot. Bonds7

About 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone

1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone (PubChem CID 141435680) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
PubChem CID141435680
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
SMILESCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)cnn2C(C)=O)cc1OC
InChIInChI=1S/C22H24N2O6/c1-13(25)24-21(14-7-8-17(26-2)18(9-14)27-3)16(12-23-24)15-10-19(28-4)22(30-6)20(11-15)29-5/h7-12H,1-6H3
InChIKeyJEYNGPVEPGBBPQ-UHFFFAOYSA-N
XLogP3.92
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone (CID 141435680) is 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone is COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)cnn2C(C)=O)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
The InChIKey is JEYNGPVEPGBBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(25)24-21(14-7-8-17(26-2)18(9-14)27-3)16(12-23-24)15-10-19(28-4)22(30-6)20(11-15)29-5/h7-12H,1-6H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone has a molecular weight of 412.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 141435680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).