methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate

C13H20N2O3 — CID 125096468

IUPACmethyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
SMILESCOC(=O)Cc1c(C)[nH]n(C2CCCCC2)c1=O
InChIInChI=1S/C13H20N2O3/c1-9-11(8-12(16)18-2)13(17)15(14-9)10-6-4-3-5-7-10/h10,14H,3-8H2,1-2H3
InChIKeyRGYYGGUDJUZXKU-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.71
Rot. Bonds3

About methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate

methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate (PubChem CID 125096468) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
PubChem CID125096468
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
SMILESCOC(=O)Cc1c(C)[nH]n(C2CCCCC2)c1=O
InChIInChI=1S/C13H20N2O3/c1-9-11(8-12(16)18-2)13(17)15(14-9)10-6-4-3-5-7-10/h10,14H,3-8H2,1-2H3
InChIKeyRGYYGGUDJUZXKU-UHFFFAOYSA-N
XLogP1.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
The IUPAC name of methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate (CID 125096468) is methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
The canonical SMILES for methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate is COC(=O)Cc1c(C)[nH]n(C2CCCCC2)c1=O.
What is the InChIKey of methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
The InChIKey is RGYYGGUDJUZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-11(8-12(16)18-2)13(17)15(14-9)10-6-4-3-5-7-10/h10,14H,3-8H2,1-2H3.
What are the key properties of methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate?
methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate has a molecular weight of 252.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 125096468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).