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

C23H19Cl3N4O3 — CID 68879564

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCN(C)CCn1c(=O)c(C(=O)O)cc2c(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)nc21
InChIInChI=1S/C23H19Cl3N4O3/c1-28(2)9-10-29-21-16(12-17(22(29)31)23(32)33)20(13-3-5-14(24)6-4-13)30(27-21)19-8-7-15(25)11-18(19)26/h3-8,11-12H,9-10H2,1-2H3,(H,32,33)
InChIKeyVETGCHNHSRTIJQ-UHFFFAOYSA-N
MW505.79 g/mol
LogP5.07
Rot. Bonds6

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

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 68879564) has the molecular formula C23H19Cl3N4O3 and a molecular weight of 505.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID68879564
Molecular FormulaC23H19Cl3N4O3
Molecular Weight505.79 g/mol
Exact Mass504.05
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCN(C)CCn1c(=O)c(C(=O)O)cc2c(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)nc21
InChIInChI=1S/C23H19Cl3N4O3/c1-28(2)9-10-29-21-16(12-17(22(29)31)23(32)33)20(13-3-5-14(24)6-4-13)30(27-21)19-8-7-15(25)11-18(19)26/h3-8,11-12H,9-10H2,1-2H3,(H,32,33)
InChIKeyVETGCHNHSRTIJQ-UHFFFAOYSA-N
XLogP5.07
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 68879564) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid is CN(C)CCn1c(=O)c(C(=O)O)cc2c(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)nc21.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is VETGCHNHSRTIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O3/c1-28(2)9-10-29-21-16(12-17(22(29)31)23(32)33)20(13-3-5-14(24)6-4-13)30(27-21)19-8-7-15(25)11-18(19)26/h3-8,11-12H,9-10H2,1-2H3,(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 505.79 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-7-[2-(dimethylamino)ethyl]-6-oxopyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 68879564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).