1-butyl-3-cyclohexylpyrazole-4-carbaldehyde

C14H22N2O — CID 61270306

IUPAC1-butyl-3-cyclohexylpyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(C2CCCCC2)n1
InChIInChI=1S/C14H22N2O/c1-2-3-9-16-10-13(11-17)14(15-16)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3
InChIKeyQZOOIMHTGMPRHK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.54
Rot. Bonds5

About 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde

1-butyl-3-cyclohexylpyrazole-4-carbaldehyde (PubChem CID 61270306) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-3-cyclohexylpyrazole-4-carbaldehyde
PubChem CID61270306
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-butyl-3-cyclohexylpyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(C2CCCCC2)n1
InChIInChI=1S/C14H22N2O/c1-2-3-9-16-10-13(11-17)14(15-16)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3
InChIKeyQZOOIMHTGMPRHK-UHFFFAOYSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.54
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-butyl-3-cyclohexylpyrazole-4-carbaldehyde?
The IUPAC name of 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde (CID 61270306) is 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde is CCCCn1cc(C=O)c(C2CCCCC2)n1.
What is the InChIKey of 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde?
The InChIKey is QZOOIMHTGMPRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-3-9-16-10-13(11-17)14(15-16)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3.
What are the key properties of 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde?
1-butyl-3-cyclohexylpyrazole-4-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclohexylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61270306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).