2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid

C5H6N2O3 — CID 78413458

IUPAC2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid
SMILESO=C(O)CC1C=NNC1=O
InChIInChI=1S/C5H6N2O3/c8-4(9)1-3-2-6-7-5(3)10/h2-3H,1H2,(H,7,10)(H,8,9)
InChIKeyJLBGZJWFAJNLNY-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.81
Rot. Bonds2

About 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid

2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid (PubChem CID 78413458) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid
PubChem CID78413458
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid
SMILESO=C(O)CC1C=NNC1=O
InChIInChI=1S/C5H6N2O3/c8-4(9)1-3-2-6-7-5(3)10/h2-3H,1H2,(H,7,10)(H,8,9)
InChIKeyJLBGZJWFAJNLNY-UHFFFAOYSA-N
XLogP-0.81
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 13017367
2-(4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 70540357
Ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate
CID 73325301
3-carbamoyl-4,5-dihydro-1H-pyrazole-4-carboxylic acid
CID 174948599
6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylic acid
CID 55303626
(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
CID 98116038
(4R)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
CID 98116039

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid?
The IUPAC name of 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid (CID 78413458) is 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid is O=C(O)CC1C=NNC1=O.
What is the InChIKey of 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid?
The InChIKey is JLBGZJWFAJNLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c8-4(9)1-3-2-6-7-5(3)10/h2-3H,1H2,(H,7,10)(H,8,9).
What are the key properties of 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid?
2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid has a molecular weight of 142.11 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetic acid is sourced from PubChem (CID 78413458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).