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

C11H18N2O3 — CID 117124573

IUPAC2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
SMILESCCn1[nH]c(C(C)(C)C)c(CC(=O)O)c1=O
InChIInChI=1S/C11H18N2O3/c1-5-13-10(16)7(6-8(14)15)9(12-13)11(2,3)4/h12H,5-6H2,1-4H3,(H,14,15)
InChIKeyXIHGQFSLRLIZJX-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.12
Rot. Bonds3

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

2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid (PubChem CID 117124573) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
PubChem CID117124573
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
SMILESCCn1[nH]c(C(C)(C)C)c(CC(=O)O)c1=O
InChIInChI=1S/C11H18N2O3/c1-5-13-10(16)7(6-8(14)15)9(12-13)11(2,3)4/h12H,5-6H2,1-4H3,(H,14,15)
InChIKeyXIHGQFSLRLIZJX-UHFFFAOYSA-N
XLogP1.12
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.12
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-(1-Amino-4-methyl-6-oxo-2,3-dihydropyridin-5-yl)acetic acid
CID 141116671
3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83856988
3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-3-methylbutanoic acid
CID 83857026
3-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2,2-dimethylpropanoic acid
CID 83857027
2-(3-Tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
CID 84081820
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid (CID 117124573) is 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid is CCn1[nH]c(C(C)(C)C)c(CC(=O)O)c1=O.
What is the InChIKey of 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
The InChIKey is XIHGQFSLRLIZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-13-10(16)7(6-8(14)15)9(12-13)11(2,3)4/h12H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid?
2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid has a molecular weight of 226.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 117124573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).