2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid

C12H10N2O3 — CID 83391417

IUPAC2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccnn1Cc1ccccc1
InChIInChI=1S/C12H10N2O3/c15-11(12(16)17)10-6-7-13-14(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKeyLQXUUKNTANVXEQ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.20
Rot. Bonds4

About 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid

2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid (PubChem CID 83391417) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid
PubChem CID83391417
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccnn1Cc1ccccc1
InChIInChI=1S/C12H10N2O3/c15-11(12(16)17)10-6-7-13-14(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKeyLQXUUKNTANVXEQ-UHFFFAOYSA-N
XLogP1.20
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.20
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

2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 60780144
2-benzyl-3-oxopyridazine-4-carboxylic acid
CID 97181365
2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145
N-(2-benzylpyrazol-3-yl)-3,4-dichlorobenzamide
CID 7589760
1-benzyl-5-(1-chloroethyl)pyrazole
CID 121008900
1-benzyl-5-nitropyrazole
CID 15740730
2-[5-(4-benzylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482322
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]propan-1-one
CID 174471128
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-benzyl-5-methylsulfanylpyrazole
CID 15683216
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 24525234

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid (CID 83391417) is 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid is O=C(O)C(=O)c1ccnn1Cc1ccccc1.
What is the InChIKey of 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid?
The InChIKey is LQXUUKNTANVXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-11(12(16)17)10-6-7-13-14(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17).
What are the key properties of 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid?
2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylpyrazol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 83391417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).