2-oxo-2-(1H-pyrazol-4-yl)acetic acid

C5H4N2O3 — CID 82418285

IUPAC2-oxo-2-(1H-pyrazol-4-yl)acetic acid
SMILESO=C(O)C(=O)c1cn[nH]c1
InChIInChI=1S/C5H4N2O3/c8-4(5(9)10)3-1-6-7-2-3/h1-2H,(H,6,7)(H,9,10)
InChIKeyVLSKTPLUADFXIK-UHFFFAOYSA-N
MW140.10 g/mol
LogP-0.32
Rot. Bonds2

About 2-oxo-2-(1H-pyrazol-4-yl)acetic acid

2-oxo-2-(1H-pyrazol-4-yl)acetic acid (PubChem CID 82418285) has the molecular formula C5H4N2O3 and a molecular weight of 140.10 g/mol. Its IUPAC name is 2-oxo-2-(1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(1H-pyrazol-4-yl)acetic acid
PubChem CID82418285
Molecular FormulaC5H4N2O3
Molecular Weight140.10 g/mol
Exact Mass140.02
IUPAC Name2-oxo-2-(1H-pyrazol-4-yl)acetic acid
SMILESO=C(O)C(=O)c1cn[nH]c1
InChIInChI=1S/C5H4N2O3/c8-4(5(9)10)3-1-6-7-2-3/h1-2H,(H,6,7)(H,9,10)
InChIKeyVLSKTPLUADFXIK-UHFFFAOYSA-N
XLogP-0.32
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 127255517
2-(1H-pyrazol-4-yl)acetic acid
CID 20555351
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid
CID 105430059
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid hydrochloride
CID 155858282
2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 170915940
2,2-Difluoro-2-(1H-pyrazol-4-yl)acetic acid
CID 84716820
2-(5-fluoro-1H-pyrazol-4-yl)acetic acid
CID 115011582
2-fluoro-2-(1H-pyrazol-4-yl)acetic acid
CID 165960933
2-(1H-pyrazol-4-yl)prop-2-enoic acid
CID 20324588
2-(1H-pyrazol-4-yl)propanoic acid
CID 22665962
ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate
CID 69370111
2-hydroxy-1-(1H-pyrazol-4-yl)ethanone
CID 123204885

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-oxo-2-(1H-pyrazol-4-yl)acetic acid (CID 82418285) is 2-oxo-2-(1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(1H-pyrazol-4-yl)acetic acid is O=C(O)C(=O)c1cn[nH]c1.
What is the InChIKey of 2-oxo-2-(1H-pyrazol-4-yl)acetic acid?
The InChIKey is VLSKTPLUADFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3/c8-4(5(9)10)3-1-6-7-2-3/h1-2H,(H,6,7)(H,9,10).
What are the key properties of 2-oxo-2-(1H-pyrazol-4-yl)acetic acid?
2-oxo-2-(1H-pyrazol-4-yl)acetic acid has a molecular weight of 140.10 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 82418285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).