(2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate

C12H16N2O3 — CID 146088503

IUPAC(2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCc1cc(C(=O)OC2CCCCC2=O)n[nH]1
InChIInChI=1S/C12H16N2O3/c1-2-8-7-9(14-13-8)12(16)17-11-6-4-3-5-10(11)15/h7,11H,2-6H2,1H3,(H,13,14)
InChIKeyYVFJOKNDXIWAQG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.64
Rot. Bonds3

About (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate

(2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate (PubChem CID 146088503) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate
PubChem CID146088503
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCc1cc(C(=O)OC2CCCCC2=O)n[nH]1
InChIInChI=1S/C12H16N2O3/c1-2-8-7-9(14-13-8)12(16)17-11-6-4-3-5-10(11)15/h7,11H,2-6H2,1H3,(H,13,14)
InChIKeyYVFJOKNDXIWAQG-UHFFFAOYSA-N
XLogP1.64
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate (CID 146088503) is (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate is CCc1cc(C(=O)OC2CCCCC2=O)n[nH]1.
What is the InChIKey of (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate?
The InChIKey is YVFJOKNDXIWAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-8-7-9(14-13-8)12(16)17-11-6-4-3-5-10(11)15/h7,11H,2-6H2,1H3,(H,13,14).
What are the key properties of (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate?
(2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 5-ethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 146088503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).