1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde

C19H18N2O — CID 2446579

IUPAC1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1
InChIInChI=1S/C19H18N2O/c1-2-15-8-10-17(11-9-15)19-18(14-22)13-21(20-19)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3
InChIKeyRRDFHGPQEZKYNR-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.97
Rot. Bonds5

About 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde

1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde (PubChem CID 2446579) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde
PubChem CID2446579
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1
InChIInChI=1S/C19H18N2O/c1-2-15-8-10-17(11-9-15)19-18(14-22)13-21(20-19)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3
InChIKeyRRDFHGPQEZKYNR-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.97
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-(4-ethylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde (CID 2446579) is 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde is CCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is RRDFHGPQEZKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-2-15-8-10-17(11-9-15)19-18(14-22)13-21(20-19)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde?
1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 290.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2446579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).