cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate

C14H20N2O2 — CID 87044487

IUPACcyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
SMILESCc1cnn(CCC(=O)OCC2CC=CCC2)c1
InChIInChI=1S/C14H20N2O2/c1-12-9-15-16(10-12)8-7-14(17)18-11-13-5-3-2-4-6-13/h2-3,9-10,13H,4-8,11H2,1H3
InChIKeyRYTXQJKFLMBZEW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.48
Rot. Bonds5

About cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate

cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate (PubChem CID 87044487) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
PubChem CID87044487
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namecyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
SMILESCc1cnn(CCC(=O)OCC2CC=CCC2)c1
InChIInChI=1S/C14H20N2O2/c1-12-9-15-16(10-12)8-7-14(17)18-11-13-5-3-2-4-6-13/h2-3,9-10,13H,4-8,11H2,1H3
InChIKeyRYTXQJKFLMBZEW-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate (CID 87044487) is cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate is Cc1cnn(CCC(=O)OCC2CC=CCC2)c1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
The InChIKey is RYTXQJKFLMBZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-12-9-15-16(10-12)8-7-14(17)18-11-13-5-3-2-4-6-13/h2-3,9-10,13H,4-8,11H2,1H3.
What are the key properties of cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate has a molecular weight of 248.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 87044487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).