3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde

C13H16N2O3 — CID 2925646

IUPAC3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1ccc(C2CC(C)=NN2C=O)cc1OC
InChIInChI=1S/C13H16N2O3/c1-9-6-11(15(8-16)14-9)10-4-5-12(17-2)13(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3
InChIKeyNAEJYBMFXRIYHX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.98
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde

3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 2925646) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID2925646
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1ccc(C2CC(C)=NN2C=O)cc1OC
InChIInChI=1S/C13H16N2O3/c1-9-6-11(15(8-16)14-9)10-4-5-12(17-2)13(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3
InChIKeyNAEJYBMFXRIYHX-UHFFFAOYSA-N
XLogP1.98
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde (CID 2925646) is 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde is COc1ccc(C2CC(C)=NN2C=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is NAEJYBMFXRIYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-6-11(15(8-16)14-9)10-4-5-12(17-2)13(7-10)18-3/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde?
3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 2925646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).