4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C19H19N3O2S — CID 178125441

IUPAC4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3cc(CCSC4CCC4)cnc32)cc1
InChIInChI=1S/C19H19N3O2S/c23-19(24)14-4-6-16(7-5-14)22-18-15(12-21-22)10-13(11-20-18)8-9-25-17-2-1-3-17/h4-7,10-12,17H,1-3,8-9H2,(H,23,24)
InChIKeyPVSGMMHUGXQMGZ-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.95
Rot. Bonds6

About 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 178125441) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID178125441
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc3cc(CCSC4CCC4)cnc32)cc1
InChIInChI=1S/C19H19N3O2S/c23-19(24)14-4-6-16(7-5-14)22-18-15(12-21-22)10-13(11-20-18)8-9-25-17-2-1-3-17/h4-7,10-12,17H,1-3,8-9H2,(H,23,24)
InChIKeyPVSGMMHUGXQMGZ-UHFFFAOYSA-N
XLogP3.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-cyclopentylsulfanylethyl)benzoic acid
CID 67025898
4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753
4-[5-(aminomethyl)pyrazolo[5,4-b]pyridin-1-yl]phenol
CID 115043642
[1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]methanamine
CID 115042606
4-(5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)benzoic acid
CID 105485455
1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 16778913
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
1-chloropyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 141410941
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
1-[(4-propan-2-ylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 16778930
(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 166194053

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 178125441) is 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc3cc(CCSC4CCC4)cnc32)cc1.
What is the InChIKey of 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is PVSGMMHUGXQMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-19(24)14-4-6-16(7-5-14)22-18-15(12-21-22)10-13(11-20-18)8-9-25-17-2-1-3-17/h4-7,10-12,17H,1-3,8-9H2,(H,23,24).
What are the key properties of 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 353.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 178125441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).