1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde

C19H18N2O — CID 2535163

IUPAC1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C
InChIInChI=1S/C19H18N2O/c1-14-8-9-17(10-15(14)2)19-18(13-22)12-21(20-19)11-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3
InChIKeyAJCJKOJVNWOCFK-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.03
Rot. Bonds4

About 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde

1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde (PubChem CID 2535163) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde
PubChem CID2535163
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C
InChIInChI=1S/C19H18N2O/c1-14-8-9-17(10-15(14)2)19-18(13-22)12-21(20-19)11-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3
InChIKeyAJCJKOJVNWOCFK-UHFFFAOYSA-N
XLogP4.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.03
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 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde (CID 2535163) is 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is AJCJKOJVNWOCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-14-8-9-17(10-15(14)2)19-18(13-22)12-21(20-19)11-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde?
1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 290.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2535163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).