4-(3,5-dimethylpyrazol-1-yl)benzaldehyde

C12H12N2O — CID 16640533

IUPAC4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
SMILESCc1cc(C)n(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C12H12N2O/c1-9-7-10(2)14(13-9)12-5-3-11(8-15)4-6-12/h3-8H,1-2H3
InChIKeyXSNMWJQOHKWNKY-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.30
Rot. Bonds2

About 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde

4-(3,5-dimethylpyrazol-1-yl)benzaldehyde (PubChem CID 16640533) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
PubChem CID16640533
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
SMILESCc1cc(C)n(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C12H12N2O/c1-9-7-10(2)14(13-9)12-5-3-11(8-15)4-6-12/h3-8H,1-2H3
InChIKeyXSNMWJQOHKWNKY-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
CID 46735947
4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
CID 18449041
3,5-dimethyl-1-(4-nitrosophenyl)pyrazole
CID 129109952
4-(5-methylpyrazol-1-yl)benzaldehyde
CID 105442092
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
CID 166920797
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-pentafluoro-λ6-sulfane
CID 177419478
1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane
CID 176947955
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
[4-(3,5-dimethylpyrazol-1-yl)phenyl] sulfamate
CID 22086549
4-(3,5-dimethylpyrazol-1-yl)-N-hydroxybenzeneamine oxide
CID 163118514
1-(3,5-dimethylphenyl)-3,5-dimethylpyrazole
CID 39240351
1-(4-azidophenyl)-3,5-dimethylpyrazole
CID 150446996

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde (CID 16640533) is 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde is Cc1cc(C)n(-c2ccc(C=O)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde?
The InChIKey is XSNMWJQOHKWNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-9-7-10(2)14(13-9)12-5-3-11(8-15)4-6-12/h3-8H,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde?
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)benzaldehyde is sourced from PubChem (CID 16640533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).