4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C15H9ClF3N3O3 — CID 122442807

IUPAC4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C15H9ClF3N3O3/c1-7-11-12(16)10(14(23)24)6-20-13(11)22(21-7)8-2-4-9(5-3-8)25-15(17,18)19/h2-6H,1H3,(H,23,24)
InChIKeyGMDRZSXZIDQIAQ-UHFFFAOYSA-N
MW371.70 g/mol
LogP3.98
Rot. Bonds3

About 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid

4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 122442807) has the molecular formula C15H9ClF3N3O3 and a molecular weight of 371.70 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID122442807
Molecular FormulaC15H9ClF3N3O3
Molecular Weight371.70 g/mol
Exact Mass371.03
IUPAC Name4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C15H9ClF3N3O3/c1-7-11-12(16)10(14(23)24)6-20-13(11)22(21-7)8-2-4-9(5-3-8)25-15(17,18)19/h2-6H,1H3,(H,23,24)
InChIKeyGMDRZSXZIDQIAQ-UHFFFAOYSA-N
XLogP3.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.70
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 122442807) is 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ncc(C(=O)O)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is GMDRZSXZIDQIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3/c1-7-11-12(16)10(14(23)24)6-20-13(11)22(21-7)8-2-4-9(5-3-8)25-15(17,18)19/h2-6H,1H3,(H,23,24).
What are the key properties of 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 371.70 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 122442807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).