2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid

C13H20N2O3 — CID 117124440

IUPAC2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
SMILESCCc1[nH]n(C2CCCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-2-11-10(8-12(16)17)13(18)15(14-11)9-6-4-3-5-7-9/h9,14H,2-8H2,1H3,(H,16,17)
InChIKeyQCDZUHAEOHJAJT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.87
Rot. Bonds4

About 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid

2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid (PubChem CID 117124440) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
PubChem CID117124440
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
SMILESCCc1[nH]n(C2CCCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-2-11-10(8-12(16)17)13(18)15(14-11)9-6-4-3-5-7-9/h9,14H,2-8H2,1H3,(H,16,17)
InChIKeyQCDZUHAEOHJAJT-UHFFFAOYSA-N
XLogP1.87
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-fluoroethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 84670482
2-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 58125142
2-(2-Cyclohexyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid
CID 84081831
2-[3-oxo-2,5-di(propan-2-yl)-1H-pyrazol-4-yl]acetic acid
CID 84081834
2-(2-cyclopropyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081835
2-(2-cyclopropyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081838
2-(2-cyclobutyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081839
2-(5-ethyl-3-oxo-2-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081843
2-(2-cyclopropyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081844
2-(2-cyclobutyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081845
2-(2-cyclopentyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 84081846
2-(5-cyclopropyl-3-oxo-2-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 84081848

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid (CID 117124440) is 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid is CCc1[nH]n(C2CCCCC2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The InChIKey is QCDZUHAEOHJAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-11-10(8-12(16)17)13(18)15(14-11)9-6-4-3-5-7-9/h9,14H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 117124440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).