2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid

C9H12N2O3 — CID 39870883

IUPAC2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid
SMILESCC(C)(C)n1cc(C(=O)C(=O)O)cn1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-5-6(4-10-11)7(12)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyPOJJDOVBFHAMAZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.91
Rot. Bonds2

About 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid

2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid (PubChem CID 39870883) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid
PubChem CID39870883
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid
SMILESCC(C)(C)n1cc(C(=O)C(=O)O)cn1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-5-6(4-10-11)7(12)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyPOJJDOVBFHAMAZ-UHFFFAOYSA-N
XLogP0.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.91
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-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetic acid
CID 24691719
2-(1-methyl-1H-pyrazol-4-yl)acetic acid
CID 28950344
ethyl 2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetate
CID 47002973
ethyl 2-(1-ethyl-1H-pyrazol-4-yl)-2-oxoacetate
CID 63810716
2-(1-ethyl-1H-pyrazol-4-yl)-2-oxoacetic acid
CID 63812494
1-(1-tert-butyl-1H-pyrazol-4-yl)ethan-1-one
CID 89826307
2-(1-ethyl-1H-pyrazol-4-yl)acetic acid
CID 61793171
2-methyl-2-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 62395397
2-(1-tert-butyl-1H-pyrazol-4-yl)acetic acid
CID 105440099
2,2-Difluoro-2-(1-propylpyrazol-4-yl)acetic acid
CID 62394680
2-Fluoro-2-(1-propylpyrazol-4-yl)acetic acid
CID 79366153
2-(1-ethyl-1H-pyrazol-4-yl)-2-fluoroacetic acid
CID 79366341

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid (CID 39870883) is 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid is CC(C)(C)n1cc(C(=O)C(=O)O)cn1.
What is the InChIKey of 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid?
The InChIKey is POJJDOVBFHAMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)11-5-6(4-10-11)7(12)8(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid?
2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid has a molecular weight of 196.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 39870883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).