3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde

C13H14N2O3 — CID 84761406

IUPAC3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde
SMILESCOc1ccc(-c2cc(C=O)n(C)n2)cc1OC
InChIInChI=1S/C13H14N2O3/c1-15-10(8-16)7-11(14-15)9-4-5-12(17-2)13(6-9)18-3/h4-8H,1-3H3
InChIKeyKBWOONQKLWIKCD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde

3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde (PubChem CID 84761406) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde
PubChem CID84761406
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde
SMILESCOc1ccc(-c2cc(C=O)n(C)n2)cc1OC
InChIInChI=1S/C13H14N2O3/c1-15-10(8-16)7-11(14-15)9-4-5-12(17-2)13(6-9)18-3/h4-8H,1-3H3
InChIKeyKBWOONQKLWIKCD-UHFFFAOYSA-N
XLogP1.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-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

6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900
1-methyl-3-naphthalen-2-ylpyrazole-5-carbaldehyde
CID 84761398
3-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761434
6-(3,4-dimethoxyphenyl)-2-methyl-3-oxopyridazine-4-carbonitrile
CID 82444439
6-(3,4-dimethoxyphenyl)pyridazine-3-carbaldehyde
CID 82294072
3-(4-methoxy-3-propan-2-ylphenyl)-1-prop-2-enylpyrazole-5-carbaldehyde
CID 84761276
3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761447
4-(3,4-dimethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3454152
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
4-(1,5-dimethylpyrazol-3-yl)-2-methoxyaniline
CID 134456084
3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 61033459
2-methoxy-5-(2-methyltetrazol-5-yl)benzaldehyde
CID 10488996

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde (CID 84761406) is 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde is COc1ccc(-c2cc(C=O)n(C)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde?
The InChIKey is KBWOONQKLWIKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15-10(8-16)7-11(14-15)9-4-5-12(17-2)13(6-9)18-3/h4-8H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde?
3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde has a molecular weight of 246.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 84761406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).