4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde

C13H14N2O — CID 166920797

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
SMILESCc1cc(C)n(Cc2ccc(C=O)cc2)n1
InChIInChI=1S/C13H14N2O/c1-10-7-11(2)15(14-10)8-12-3-5-13(9-16)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyVDRJQWCXRABUOA-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.36
Rot. Bonds3

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

4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde (PubChem CID 166920797) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
PubChem CID166920797
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
SMILESCc1cc(C)n(Cc2ccc(C=O)cc2)n1
InChIInChI=1S/C13H14N2O/c1-10-7-11(2)15(14-10)8-12-3-5-13(9-16)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyVDRJQWCXRABUOA-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.36
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

(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole;ethane
CID 144748277
4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride
CID 45123702
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
CID 19618615
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
1-(furan-3-ylmethyl)-3,5-dimethylpyrazole
CID 83183212
2-chloro-4-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 62471489
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 22205094
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6874502
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde (CID 166920797) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde is Cc1cc(C)n(Cc2ccc(C=O)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde?
The InChIKey is VDRJQWCXRABUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10-7-11(2)15(14-10)8-12-3-5-13(9-16)6-4-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde?
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde has a molecular weight of 214.27 g/mol, XLogP of 2.36, 3 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)methyl]benzaldehyde is sourced from PubChem (CID 166920797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).