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

C14H19N2O2- — CID 19851187

IUPAC3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate
SMILESCc1cc(C2CCC=C(CCC(=O)[O-])C2)n(C)n1
InChIInChI=1S/C14H20N2O2/c1-10-8-13(16(2)15-10)12-5-3-4-11(9-12)6-7-14(17)18/h4,8,12H,3,5-7,9H2,1-2H3,(H,17,18)/p-1
InChIKeySOLOAKXCJJNJPZ-UHFFFAOYSA-M
MW247.32 g/mol
LogP1.45
Rot. Bonds4

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

3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate (PubChem CID 19851187) has the molecular formula C14H19N2O2- and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate.

Molecular Properties

Compound Name3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate
PubChem CID19851187
Molecular FormulaC14H19N2O2-
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate
SMILESCc1cc(C2CCC=C(CCC(=O)[O-])C2)n(C)n1
InChIInChI=1S/C14H20N2O2/c1-10-8-13(16(2)15-10)12-5-3-4-11(9-12)6-7-14(17)18/h4,8,12H,3,5-7,9H2,1-2H3,(H,17,18)/p-1
InChIKeySOLOAKXCJJNJPZ-UHFFFAOYSA-M
XLogP1.45
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.45
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 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate?
The IUPAC name of 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate (CID 19851187) is 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate.
What is the SMILES notation for 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate?
The canonical SMILES for 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate is Cc1cc(C2CCC=C(CCC(=O)[O-])C2)n(C)n1.
What is the InChIKey of 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate?
The InChIKey is SOLOAKXCJJNJPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-13(16(2)15-10)12-5-3-4-11(9-12)6-7-14(17)18/h4,8,12H,3,5-7,9H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate?
3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate has a molecular weight of 247.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate is sourced from PubChem (CID 19851187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).