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

C9H14N2O3 — CID 66022974

IUPAC2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid
SMILESCC(C)(C)c1cc(=O)n(CC(=O)O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-9(2,3)6-4-7(12)11(10-6)5-8(13)14/h4,10H,5H2,1-3H3,(H,13,14)
InChIKeyWQSZTBFCDHSONM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.56
Rot. Bonds2

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

2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid (PubChem CID 66022974) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid
PubChem CID66022974
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid
SMILESCC(C)(C)c1cc(=O)n(CC(=O)O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-9(2,3)6-4-7(12)11(10-6)5-8(13)14/h4,10H,5H2,1-3H3,(H,13,14)
InChIKeyWQSZTBFCDHSONM-UHFFFAOYSA-N
XLogP0.56
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethyl-4-fluoro-3-oxo-1H-pyrazol-2-yl)acetic acid
CID 84039390
2-(4-fluoro-3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)acetic acid
CID 84040230
2-(5-tert-butyl-4-fluoro-3-oxo-1H-pyrazol-2-yl)acetic acid
CID 84041474
2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetic acid
CID 19897299
2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetic acid
CID 138584824
2-(3-cyclopropyl-5-hydroxy-1H-pyrazol-1-yl)acetic acid
CID 66020293
2-(5-ethyl-4-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid
CID 66020294
3-(tert-butyl)-1-(2-hydroxyethyl)-1H-pyrazol-5-ol
CID 66020635
ethyl 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 66022155
2-(3-oxo-5-propyl-1H-pyrazol-2-yl)acetic acid
CID 66022972
2-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)acetic acid
CID 66022973
2-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid
CID 66023177

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid (CID 66022974) is 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid is CC(C)(C)c1cc(=O)n(CC(=O)O)[nH]1.
What is the InChIKey of 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The InChIKey is WQSZTBFCDHSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3)6-4-7(12)11(10-6)5-8(13)14/h4,10H,5H2,1-3H3,(H,13,14).
What are the key properties of 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)acetic acid is sourced from PubChem (CID 66022974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).