3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid

C13H14ClN3O2 — CID 43543122

IUPAC3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccncc2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H14ClN3O2/c1-13(2,3)10-9(12(18)19)11(14)17(16-10)8-4-6-15-7-5-8/h4-7H,1-3H3,(H,18,19)
InChIKeyANYUFDQCUZZXMB-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.92
Rot. Bonds2

About 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid

3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid (PubChem CID 43543122) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid
PubChem CID43543122
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccncc2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H14ClN3O2/c1-13(2,3)10-9(12(18)19)11(14)17(16-10)8-4-6-15-7-5-8/h4-7H,1-3H3,(H,18,19)
InChIKeyANYUFDQCUZZXMB-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid (CID 43543122) is 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid is CC(C)(C)c1nn(-c2ccncc2)c(Cl)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid?
The InChIKey is ANYUFDQCUZZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-13(2,3)10-9(12(18)19)11(14)17(16-10)8-4-6-15-7-5-8/h4-7H,1-3H3,(H,18,19).
What are the key properties of 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid?
3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid has a molecular weight of 279.73 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-pyridin-4-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43543122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).