5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde

C13H18N2O2 — CID 131998435

IUPAC5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
SMILESCCOCC1CC=C(c2[nH]ncc2C=O)CC1
InChIInChI=1S/C13H18N2O2/c1-2-17-9-10-3-5-11(6-4-10)13-12(8-16)7-14-15-13/h5,7-8,10H,2-4,6,9H2,1H3,(H,14,15)
InChIKeyUYGRBBIMQCXZHX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.44
Rot. Bonds5

About 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde

5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde (PubChem CID 131998435) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
PubChem CID131998435
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
SMILESCCOCC1CC=C(c2[nH]ncc2C=O)CC1
InChIInChI=1S/C13H18N2O2/c1-2-17-9-10-3-5-11(6-4-10)13-12(8-16)7-14-15-13/h5,7-8,10H,2-4,6,9H2,1H3,(H,14,15)
InChIKeyUYGRBBIMQCXZHX-UHFFFAOYSA-N
XLogP2.44
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde (CID 131998435) is 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde is CCOCC1CC=C(c2[nH]ncc2C=O)CC1.
What is the InChIKey of 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is UYGRBBIMQCXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-9-10-3-5-11(6-4-10)13-12(8-16)7-14-15-13/h5,7-8,10H,2-4,6,9H2,1H3,(H,14,15).
What are the key properties of 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 234.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 131998435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).