1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde

C16H20N2O3 — CID 43324230

IUPAC1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2C=O)c(OC)c1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)18-9-11(10-19)15(17-18)13-7-6-12(20-4)8-14(13)21-5/h6-10H,1-5H3
InChIKeyDZOYSQZZAIQLJM-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.13
Rot. Bonds4

About 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde

1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 43324230) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID43324230
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2C=O)c(OC)c1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)18-9-11(10-19)15(17-18)13-7-6-12(20-4)8-14(13)21-5/h6-10H,1-5H3
InChIKeyDZOYSQZZAIQLJM-UHFFFAOYSA-N
XLogP3.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266471
1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43324225
5-amino-3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360872
2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzaldehyde
CID 23165516
6-(2,4-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 24822923
3-(2,4-dimethoxyphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61264514
1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde
CID 43324205
1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 43324213
1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde
CID 79827120
3-(2,4-dimethoxyphenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266679
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
4-methoxy-2-(triaminomethoxy)benzaldehyde
CID 89196601

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde (CID 43324230) is 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde is COc1ccc(-c2nn(C(C)(C)C)cc2C=O)c(OC)c1.
What is the InChIKey of 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is DZOYSQZZAIQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)18-9-11(10-19)15(17-18)13-7-6-12(20-4)8-14(13)21-5/h6-10H,1-5H3.
What are the key properties of 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde?
1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 288.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43324230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).