[3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate

C13H18N2O3 — CID 70394383

IUPAC[3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate
SMILESCCC(=O)OC1CC(=O)CC(c2ccnn2C)C1
InChIInChI=1S/C13H18N2O3/c1-3-13(17)18-11-7-9(6-10(16)8-11)12-4-5-14-15(12)2/h4-5,9,11H,3,6-8H2,1-2H3
InChIKeyHTOVVGBMGXQCHT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.58
Rot. Bonds3

About [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate

[3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate (PubChem CID 70394383) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate.

Molecular Properties

Compound Name[3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate
PubChem CID70394383
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate
SMILESCCC(=O)OC1CC(=O)CC(c2ccnn2C)C1
InChIInChI=1S/C13H18N2O3/c1-3-13(17)18-11-7-9(6-10(16)8-11)12-4-5-14-15(12)2/h4-5,9,11H,3,6-8H2,1-2H3
InChIKeyHTOVVGBMGXQCHT-UHFFFAOYSA-N
XLogP1.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate?
The IUPAC name of [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate (CID 70394383) is [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate.
What is the SMILES notation for [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate?
The canonical SMILES for [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate is CCC(=O)OC1CC(=O)CC(c2ccnn2C)C1.
What is the InChIKey of [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate?
The InChIKey is HTOVVGBMGXQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-13(17)18-11-7-9(6-10(16)8-11)12-4-5-14-15(12)2/h4-5,9,11H,3,6-8H2,1-2H3.
What are the key properties of [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate?
[3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate is sourced from PubChem (CID 70394383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).