4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C16H13ClFN3O2 — CID 155518407

IUPAC4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C16H13ClFN3O2/c1-8(2)14-12-13(17)11(16(22)23)7-19-15(12)21(20-14)10-5-3-9(18)4-6-10/h3-8H,1-2H3,(H,22,23)
InChIKeyHRBMYFVBFXNERT-UHFFFAOYSA-N
MW333.75 g/mol
LogP4.03
Rot. Bonds3

About 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 155518407) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID155518407
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C16H13ClFN3O2/c1-8(2)14-12-13(17)11(16(22)23)7-19-15(12)21(20-14)10-5-3-9(18)4-6-10/h3-8H,1-2H3,(H,22,23)
InChIKeyHRBMYFVBFXNERT-UHFFFAOYSA-N
XLogP4.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 155518407) is 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid is CC(C)c1nn(-c2ccc(F)cc2)c2ncc(C(=O)O)c(Cl)c12.
What is the InChIKey of 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is HRBMYFVBFXNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-8(2)14-12-13(17)11(16(22)23)7-19-15(12)21(20-14)10-5-3-9(18)4-6-10/h3-8H,1-2H3,(H,22,23).
What are the key properties of 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 333.75 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155518407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).