4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C18H18FN3O2 — CID 23126844

IUPAC4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2nc(C(C)C)c(C(=O)O)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H18FN3O2/c1-9(2)16-15(18(23)24)14(11-5-7-12(19)8-6-11)13-10(3)21-22(4)17(13)20-16/h5-9H,1-4H3,(H,23,24)
InChIKeyXXINRHSKUOCXIL-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.90
Rot. Bonds3

About 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 23126844) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID23126844
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2nc(C(C)C)c(C(=O)O)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H18FN3O2/c1-9(2)16-15(18(23)24)14(11-5-7-12(19)8-6-11)13-10(3)21-22(4)17(13)20-16/h5-9H,1-4H3,(H,23,24)
InChIKeyXXINRHSKUOCXIL-UHFFFAOYSA-N
XLogP3.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 23126844) is 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2nc(C(C)C)c(C(=O)O)c(-c3ccc(F)cc3)c12.
What is the InChIKey of 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is XXINRHSKUOCXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-9(2)16-15(18(23)24)14(11-5-7-12(19)8-6-11)13-10(3)21-22(4)17(13)20-16/h5-9H,1-4H3,(H,23,24).
What are the key properties of 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 23126844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).