5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid

C9H14N2O3 — CID 84668213

IUPAC5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCn1[nH]c(C(C)(C)C)c(C(=O)O)c1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)6-5(8(13)14)7(12)11(4)10-6/h10H,1-4H3,(H,13,14)
InChIKeyRTVFMTURTZMNPM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.71
Rot. Bonds1

About 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid

5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 84668213) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID84668213
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCn1[nH]c(C(C)(C)C)c(C(=O)O)c1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)6-5(8(13)14)7(12)11(4)10-6/h10H,1-4H3,(H,13,14)
InChIKeyRTVFMTURTZMNPM-UHFFFAOYSA-N
XLogP0.71
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid (CID 84668213) is 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid is Cn1[nH]c(C(C)(C)C)c(C(=O)O)c1=O.
What is the InChIKey of 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is RTVFMTURTZMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3)6-5(8(13)14)7(12)11(4)10-6/h10H,1-4H3,(H,13,14).
What are the key properties of 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid?
5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 84668213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).