2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

C14H13ClF3N3O3 — CID 134587323

IUPAC2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C14H13ClF3N3O3/c1-13(2,14(16,17)18)7-24-10-5-6-21(20-10)9-4-3-8(12(22)23)11(15)19-9/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeyIHSUNZLVJQDZGP-UHFFFAOYSA-N
MW363.72 g/mol
LogP3.59
Rot. Bonds5

About 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 134587323) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID134587323
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Name2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C14H13ClF3N3O3/c1-13(2,14(16,17)18)7-24-10-5-6-21(20-10)9-4-3-8(12(22)23)11(15)19-9/h3-6H,7H2,1-2H3,(H,22,23)
InChIKeyIHSUNZLVJQDZGP-UHFFFAOYSA-N
XLogP3.59
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-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 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (CID 134587323) is 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is CC(C)(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C(F)(F)F.
What is the InChIKey of 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IHSUNZLVJQDZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c1-13(2,14(16,17)18)7-24-10-5-6-21(20-10)9-4-3-8(12(22)23)11(15)19-9/h3-6H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 363.72 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134587323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).