2-tert-butyl-5-methylpyrazole-3-carboxylic acid

C9H14N2O2 — CID 2744573

IUPAC2-tert-butyl-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(C(C)(C)C)n1
InChIInChI=1S/C9H14N2O2/c1-6-5-7(8(12)13)11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeyJZPMLZWJUMATOQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds1

About 2-tert-butyl-5-methylpyrazole-3-carboxylic acid

2-tert-butyl-5-methylpyrazole-3-carboxylic acid (PubChem CID 2744573) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-tert-butyl-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-methylpyrazole-3-carboxylic acid
PubChem CID2744573
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-tert-butyl-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(C(C)(C)C)n1
InChIInChI=1S/C9H14N2O2/c1-6-5-7(8(12)13)11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeyJZPMLZWJUMATOQ-UHFFFAOYSA-N
XLogP1.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-methylpyrazole-3-carboxylic acid (CID 2744573) is 2-tert-butyl-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-5-methylpyrazole-3-carboxylic acid?
The InChIKey is JZPMLZWJUMATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-5-7(8(12)13)11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13).
What are the key properties of 2-tert-butyl-5-methylpyrazole-3-carboxylic acid?
2-tert-butyl-5-methylpyrazole-3-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 2744573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).