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

C14H20N2O2 — CID 19851188

IUPAC3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid
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)
InChIKeySOLOAKXCJJNJPZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.79
Rot. Bonds4

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

3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid (PubChem CID 19851188) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid
PubChem CID19851188
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid
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)
InChIKeySOLOAKXCJJNJPZ-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]propanoic acid?
The IUPAC name of 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid (CID 19851188) is 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid 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]propanoic acid?
The InChIKey is SOLOAKXCJJNJPZ-UHFFFAOYSA-N. 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).
What are the key properties of 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid?
3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 19851188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).