3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde

C17H20N2O — CID 84761447

IUPAC3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde
SMILESCn1nc(-c2ccc(C3CCCCC3)cc2)cc1C=O
InChIInChI=1S/C17H20N2O/c1-19-16(12-20)11-17(18-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3
InChIKeyTVXNEQBOFVMUAB-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.95
Rot. Bonds3

About 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde

3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde (PubChem CID 84761447) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde
PubChem CID84761447
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde
SMILESCn1nc(-c2ccc(C3CCCCC3)cc2)cc1C=O
InChIInChI=1S/C17H20N2O/c1-19-16(12-20)11-17(18-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3
InChIKeyTVXNEQBOFVMUAB-UHFFFAOYSA-N
XLogP3.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.95
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-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde (CID 84761447) is 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde is Cn1nc(-c2ccc(C3CCCCC3)cc2)cc1C=O.
What is the InChIKey of 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde?
The InChIKey is TVXNEQBOFVMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-19-16(12-20)11-17(18-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3.
What are the key properties of 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde?
3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde has a molecular weight of 268.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 84761447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).