[5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate

C14H20N2O2 — CID 57242686

IUPAC[5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate
SMILESCCC(=O)OC1C=CCC(c2cc(C)nn2C)C1
InChIInChI=1S/C14H20N2O2/c1-4-14(17)18-12-7-5-6-11(9-12)13-8-10(2)15-16(13)3/h5,7-8,11-12H,4,6,9H2,1-3H3
InChIKeyAREAAOZCLKLQRF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.48
Rot. Bonds3

About [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate

[5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate (PubChem CID 57242686) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate.

Molecular Properties

Compound Name[5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate
PubChem CID57242686
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate
SMILESCCC(=O)OC1C=CCC(c2cc(C)nn2C)C1
InChIInChI=1S/C14H20N2O2/c1-4-14(17)18-12-7-5-6-11(9-12)13-8-10(2)15-16(13)3/h5,7-8,11-12H,4,6,9H2,1-3H3
InChIKeyAREAAOZCLKLQRF-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate?
The IUPAC name of [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate (CID 57242686) is [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate.
What is the SMILES notation for [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate?
The canonical SMILES for [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate is CCC(=O)OC1C=CCC(c2cc(C)nn2C)C1.
What is the InChIKey of [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate?
The InChIKey is AREAAOZCLKLQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-14(17)18-12-7-5-6-11(9-12)13-8-10(2)15-16(13)3/h5,7-8,11-12H,4,6,9H2,1-3H3.
What are the key properties of [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate?
[5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate has a molecular weight of 248.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylpyrazol-3-yl)cyclohex-2-en-1-yl] propanoate is sourced from PubChem (CID 57242686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).