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

C14H18N2O3 — CID 14536274

IUPAC[5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate
SMILESCCC(=O)OC1=CC(=O)CC(c2cc(C)nn2C)C1
InChIInChI=1S/C14H18N2O3/c1-4-14(18)19-12-7-10(6-11(17)8-12)13-5-9(2)15-16(13)3/h5,8,10H,4,6-7H2,1-3H3
InChIKeyGENRYDDYRWSWKB-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.01
Rot. Bonds3

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

[5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate (PubChem CID 14536274) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate.

Molecular Properties

Compound Name[5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate
PubChem CID14536274
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name[5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate
SMILESCCC(=O)OC1=CC(=O)CC(c2cc(C)nn2C)C1
InChIInChI=1S/C14H18N2O3/c1-4-14(18)19-12-7-10(6-11(17)8-12)13-5-9(2)15-16(13)3/h5,8,10H,4,6-7H2,1-3H3
InChIKeyGENRYDDYRWSWKB-UHFFFAOYSA-N
XLogP2.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate?
The IUPAC name of [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate (CID 14536274) is [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate.
What is the SMILES notation for [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate?
The canonical SMILES for [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate is CCC(=O)OC1=CC(=O)CC(c2cc(C)nn2C)C1.
What is the InChIKey of [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate?
The InChIKey is GENRYDDYRWSWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-14(18)19-12-7-10(6-11(17)8-12)13-5-9(2)15-16(13)3/h5,8,10H,4,6-7H2,1-3H3.
What are the key properties of [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate?
[5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate has a molecular weight of 262.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate is sourced from PubChem (CID 14536274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).