3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde

C17H14N2O — CID 689801

IUPAC3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/C17H14N2O/c1-13-7-9-14(10-8-13)17-15(12-20)11-19(18-17)16-5-3-2-4-6-16/h2-12H,1H3
InChIKeyPUUGVPPTLNTKIM-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.66
Rot. Bonds3

About 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde

3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 689801) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID689801
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1
InChIInChI=1S/C17H14N2O/c1-13-7-9-14(10-8-13)17-15(12-20)11-19(18-17)16-5-3-2-4-6-16/h2-12H,1H3
InChIKeyPUUGVPPTLNTKIM-UHFFFAOYSA-N
XLogP3.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.66
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-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 689801) is 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde is Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is PUUGVPPTLNTKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-13-7-9-14(10-8-13)17-15(12-20)11-19(18-17)16-5-3-2-4-6-16/h2-12H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 689801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).