2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid

C7H10N2O3 — CID 83856989

IUPAC2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid
SMILESCc1c(CC(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C7H10N2O3/c1-4-5(3-6(10)11)8-9(2)7(4)12/h8H,3H2,1-2H3,(H,10,11)
InChIKeyPARDYVNUXPJRER-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.35
Rot. Bonds2

About 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid

2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid (PubChem CID 83856989) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid
PubChem CID83856989
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid
SMILESCc1c(CC(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C7H10N2O3/c1-4-5(3-6(10)11)8-9(2)7(4)12/h8H,3H2,1-2H3,(H,10,11)
InChIKeyPARDYVNUXPJRER-UHFFFAOYSA-N
XLogP-0.35
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid?
The IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid (CID 83856989) is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid?
The canonical SMILES for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid is Cc1c(CC(=O)O)[nH]n(C)c1=O.
What is the InChIKey of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid?
The InChIKey is PARDYVNUXPJRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4-5(3-6(10)11)8-9(2)7(4)12/h8H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid?
2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid has a molecular weight of 170.17 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)acetic acid is sourced from PubChem (CID 83856989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).