3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C17H22N2O2 — CID 104508661

IUPAC3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCOc1cc(C)c(-c2nn(CC(C)C)cc2C=O)cc1C
InChIInChI=1S/C17H22N2O2/c1-11(2)8-19-9-14(10-20)17(18-19)15-6-13(4)16(21-5)7-12(15)3/h6-7,9-11H,8H2,1-5H3
InChIKeyWTVIWOOPZXTBOK-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.64
Rot. Bonds5

About 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 104508661) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID104508661
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCOc1cc(C)c(-c2nn(CC(C)C)cc2C=O)cc1C
InChIInChI=1S/C17H22N2O2/c1-11(2)8-19-9-14(10-20)17(18-19)15-6-13(4)16(21-5)7-12(15)3/h6-7,9-11H,8H2,1-5H3
InChIKeyWTVIWOOPZXTBOK-UHFFFAOYSA-N
XLogP3.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.64
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-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 104508661) is 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is COc1cc(C)c(-c2nn(CC(C)C)cc2C=O)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is WTVIWOOPZXTBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)8-19-9-14(10-20)17(18-19)15-6-13(4)16(21-5)7-12(15)3/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 286.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 104508661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).