6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

C19H19ClN4O3 — CID 70147621

IUPAC6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)Cc1nc2[nH]ncc2cc1C(=O)O
InChIInChI=1S/C19H19ClN4O3/c1-3-10-5-6-14(20)12(4-2)17(10)23-16(25)8-15-13(19(26)27)7-11-9-21-24-18(11)22-15/h5-7,9H,3-4,8H2,1-2H3,(H,23,25)(H,26,27)(H,21,22,24)
InChIKeyAEAMTZBQJZTEFS-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.62
Rot. Bonds6

About 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 70147621) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID70147621
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)Cc1nc2[nH]ncc2cc1C(=O)O
InChIInChI=1S/C19H19ClN4O3/c1-3-10-5-6-14(20)12(4-2)17(10)23-16(25)8-15-13(19(26)27)7-11-9-21-24-18(11)22-15/h5-7,9H,3-4,8H2,1-2H3,(H,23,25)(H,26,27)(H,21,22,24)
InChIKeyAEAMTZBQJZTEFS-UHFFFAOYSA-N
XLogP3.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 70147621) is 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is CCc1ccc(Cl)c(CC)c1NC(=O)Cc1nc2[nH]ncc2cc1C(=O)O.
What is the InChIKey of 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is AEAMTZBQJZTEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-3-10-5-6-14(20)12(4-2)17(10)23-16(25)8-15-13(19(26)27)7-11-9-21-24-18(11)22-15/h5-7,9H,3-4,8H2,1-2H3,(H,23,25)(H,26,27)(H,21,22,24).
What are the key properties of 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 386.84 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 70147621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).