3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde

C20H20N2O6 — CID 91962329

IUPAC3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1cc(C2=NN(C=O)C(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-24-18-7-13(8-19(25-2)20(18)26-3)14-9-15(22(10-23)21-14)12-4-5-16-17(6-12)28-11-27-16/h4-8,10,15H,9,11H2,1-3H3
InChIKeySLBTVIOVARBNCK-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.75
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde

3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 91962329) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID91962329
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1cc(C2=NN(C=O)C(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-24-18-7-13(8-19(25-2)20(18)26-3)14-9-15(22(10-23)21-14)12-4-5-16-17(6-12)28-11-27-16/h4-8,10,15H,9,11H2,1-3H3
InChIKeySLBTVIOVARBNCK-UHFFFAOYSA-N
XLogP2.75
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 135636749
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118736824
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 118731466
(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 7480712
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093229
3-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloropyridazine
CID 102167995
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 91962329) is 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde is COc1cc(C2=NN(C=O)C(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is SLBTVIOVARBNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-24-18-7-13(8-19(25-2)20(18)26-3)14-9-15(22(10-23)21-14)12-4-5-16-17(6-12)28-11-27-16/h4-8,10,15H,9,11H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 384.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 91962329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).