4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C17H17ClN4O3 — CID 10338602

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc21
InChIInChI=1S/C17H17ClN4O3/c1-3-22-16-11(9-21-22)15(12(8-20-16)17(23)24)19-7-10-4-5-14(25-2)13(18)6-10/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)(H,23,24)
InChIKeyIXXDIQQJJCDAKU-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.42
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 10338602) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID10338602
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc21
InChIInChI=1S/C17H17ClN4O3/c1-3-22-16-11(9-21-22)15(12(8-20-16)17(23)24)19-7-10-4-5-14(25-2)13(18)6-10/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)(H,23,24)
InChIKeyIXXDIQQJJCDAKU-UHFFFAOYSA-N
XLogP3.42
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 10338602) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc21.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is IXXDIQQJJCDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-3-22-16-11(9-21-22)15(12(8-20-16)17(23)24)19-7-10-4-5-14(25-2)13(18)6-10/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)(H,23,24).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 360.80 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 10338602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).