2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid

C22H17Cl2N3O4 — CID 68879159

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOCCn1c(=O)c(C(=O)O)cc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc21
InChIInChI=1S/C22H17Cl2N3O4/c1-31-11-10-26-20-15(12-16(21(26)28)22(29)30)19(13-6-8-14(23)9-7-13)27(25-20)18-5-3-2-4-17(18)24/h2-9,12H,10-11H2,1H3,(H,29,30)
InChIKeyUFFKFHVMADETOQ-UHFFFAOYSA-N
MW458.30 g/mol
LogP4.51
Rot. Bonds6

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid

2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 68879159) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID68879159
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOCCn1c(=O)c(C(=O)O)cc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc21
InChIInChI=1S/C22H17Cl2N3O4/c1-31-11-10-26-20-15(12-16(21(26)28)22(29)30)19(13-6-8-14(23)9-7-13)27(25-20)18-5-3-2-4-17(18)24/h2-9,12H,10-11H2,1H3,(H,29,30)
InChIKeyUFFKFHVMADETOQ-UHFFFAOYSA-N
XLogP4.51
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 68879159) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid is COCCn1c(=O)c(C(=O)O)cc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc21.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is UFFKFHVMADETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-31-11-10-26-20-15(12-16(21(26)28)22(29)30)19(13-6-8-14(23)9-7-13)27(25-20)18-5-3-2-4-17(18)24/h2-9,12H,10-11H2,1H3,(H,29,30).
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 458.30 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2-methoxyethyl)-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 68879159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).