2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C8H10N2O3 — CID 7131332

IUPAC2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1C(=O)C(=O)O
InChIInChI=1S/C8H10N2O3/c1-4-6(7(11)8(12)13)5(2)10(3)9-4/h1-3H3,(H,12,13)
InChIKeyKUKWJQSSIWGSLC-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.30
Rot. Bonds2

About 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 7131332) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID7131332
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1C(=O)C(=O)O
InChIInChI=1S/C8H10N2O3/c1-4-6(7(11)8(12)13)5(2)10(3)9-4/h1-3H3,(H,12,13)
InChIKeyKUKWJQSSIWGSLC-UHFFFAOYSA-N
XLogP0.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid
CID 736514
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 653648
2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]acetic acid
CID 7131172
1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 136903
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 2984081
2-(trimethyl-1H-pyrazol-4-yl)acetic acid
CID 16227249
2-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005838
2-(3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl)acetic acid
CID 23005849
(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-YL)acetic acid
CID 3162907
2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 47002204
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid
CID 63935788
2-(1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 65369258

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 7131332) is 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is Cc1nn(C)c(C)c1C(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is KUKWJQSSIWGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-4-6(7(11)8(12)13)5(2)10(3)9-4/h1-3H3,(H,12,13).
What are the key properties of 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 182.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 7131332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).