1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde

C18H16N2O — CID 61368147

IUPAC1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
SMILESCc1ccc(Cn2ncc(C=O)c2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-14-7-9-15(10-8-14)12-20-18(17(13-21)11-19-20)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3
InChIKeyDVODJCNKKPTUJC-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.72
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde

1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde (PubChem CID 61368147) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
PubChem CID61368147
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
SMILESCc1ccc(Cn2ncc(C=O)c2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-14-7-9-15(10-8-14)12-20-18(17(13-21)11-19-20)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3
InChIKeyDVODJCNKKPTUJC-UHFFFAOYSA-N
XLogP3.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.72
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-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde (CID 61368147) is 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde is Cc1ccc(Cn2ncc(C=O)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde?
The InChIKey is DVODJCNKKPTUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-14-7-9-15(10-8-14)12-20-18(17(13-21)11-19-20)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde?
1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde has a molecular weight of 276.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61368147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).