3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde

C12H12N2O — CID 159165521

IUPAC3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde
SMILESCc1ccn(Cc2cccc(C=O)c2)n1
InChIInChI=1S/C12H12N2O/c1-10-5-6-14(13-10)8-11-3-2-4-12(7-11)9-15/h2-7,9H,8H2,1H3
InChIKeyOJXGGWYFQJITNN-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.05
Rot. Bonds3

About 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde

3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde (PubChem CID 159165521) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde
PubChem CID159165521
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde
SMILESCc1ccn(Cc2cccc(C=O)c2)n1
InChIInChI=1S/C12H12N2O/c1-10-5-6-14(13-10)8-11-3-2-4-12(7-11)9-15/h2-7,9H,8H2,1H3
InChIKeyOJXGGWYFQJITNN-UHFFFAOYSA-N
XLogP2.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3-methylpyrazol-1-yl)methyl]benzaldehyde?
The IUPAC name of 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde (CID 159165521) is 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde?
The canonical SMILES for 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde is Cc1ccn(Cc2cccc(C=O)c2)n1.
What is the InChIKey of 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde?
The InChIKey is OJXGGWYFQJITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10-5-6-14(13-10)8-11-3-2-4-12(7-11)9-15/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde?
3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpyrazol-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 159165521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).