3-tert-butylpyrazole-1-carboxylic acid

C8H12N2O2 — CID 591700

IUPAC3-tert-butylpyrazole-1-carboxylic acid
SMILESCC(C)(C)c1ccn(C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)6-4-5-10(9-6)7(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyLIMPRPKNTAAOQF-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.71
Rot. Bonds

About 3-tert-butylpyrazole-1-carboxylic acid

3-tert-butylpyrazole-1-carboxylic acid (PubChem CID 591700) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-tert-butylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylpyrazole-1-carboxylic acid
PubChem CID591700
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-tert-butylpyrazole-1-carboxylic acid
SMILESCC(C)(C)c1ccn(C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)6-4-5-10(9-6)7(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyLIMPRPKNTAAOQF-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylpyrazole-1-carboxylic acid?
The IUPAC name of 3-tert-butylpyrazole-1-carboxylic acid (CID 591700) is 3-tert-butylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3-tert-butylpyrazole-1-carboxylic acid?
The canonical SMILES for 3-tert-butylpyrazole-1-carboxylic acid is CC(C)(C)c1ccn(C(=O)O)n1.
What is the InChIKey of 3-tert-butylpyrazole-1-carboxylic acid?
The InChIKey is LIMPRPKNTAAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)6-4-5-10(9-6)7(11)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of 3-tert-butylpyrazole-1-carboxylic acid?
3-tert-butylpyrazole-1-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylpyrazole-1-carboxylic acid is sourced from PubChem (CID 591700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).