1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

C18H16ClN3O3 — CID 89444200

IUPAC1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc2c1cnn2Cc1cc(Cl)ccc1OC1CCC1
InChIInChI=1S/C18H16ClN3O3/c19-12-4-5-16(25-13-2-1-3-13)11(8-12)10-22-17-15(9-21-22)14(18(23)24)6-7-20-17/h4-9,13H,1-3,10H2,(H,23,24)
InChIKeyNCGDVZAZGCDJOU-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.76
Rot. Bonds5

About 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid

1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 89444200) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID89444200
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc2c1cnn2Cc1cc(Cl)ccc1OC1CCC1
InChIInChI=1S/C18H16ClN3O3/c19-12-4-5-16(25-13-2-1-3-13)11(8-12)10-22-17-15(9-21-22)14(18(23)24)6-7-20-17/h4-9,13H,1-3,10H2,(H,23,24)
InChIKeyNCGDVZAZGCDJOU-UHFFFAOYSA-N
XLogP3.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 89444200) is 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is O=C(O)c1ccnc2c1cnn2Cc1cc(Cl)ccc1OC1CCC1.
What is the InChIKey of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is NCGDVZAZGCDJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-12-4-5-16(25-13-2-1-3-13)11(8-12)10-22-17-15(9-21-22)14(18(23)24)6-7-20-17/h4-9,13H,1-3,10H2,(H,23,24).
What are the key properties of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 357.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 89444200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).