3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

C21H16ClN3O3 — CID 155515697

IUPAC3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)nc3n[nH]c(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C21H16ClN3O3/c1-2-28-15-9-5-12(6-10-15)16-11-17(21(26)27)23-20-18(16)19(24-25-20)13-3-7-14(22)8-4-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyBKYHFDSNMPHCFQ-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.04
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid (PubChem CID 155515697) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
PubChem CID155515697
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)nc3n[nH]c(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C21H16ClN3O3/c1-2-28-15-9-5-12(6-10-15)16-11-17(21(26)27)23-20-18(16)19(24-25-20)13-3-7-14(22)8-4-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyBKYHFDSNMPHCFQ-UHFFFAOYSA-N
XLogP5.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid (CID 155515697) is 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid is CCOc1ccc(-c2cc(C(=O)O)nc3n[nH]c(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
The InChIKey is BKYHFDSNMPHCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-2-28-15-9-5-12(6-10-15)16-11-17(21(26)27)23-20-18(16)19(24-25-20)13-3-7-14(22)8-4-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid has a molecular weight of 393.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 155515697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).