3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H29N3O3 — CID 126743204

IUPAC3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(OCCC2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C25H29N3O3/c29-25(30)20-16-21(31-15-14-17-8-3-1-4-9-17)22-23(18-10-7-11-18)27-28(24(22)26-20)19-12-5-2-6-13-19/h2,5-6,12-13,16-18H,1,3-4,7-11,14-15H2,(H,29,30)
InChIKeyPPKLBUIVDUKCOQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.74
Rot. Bonds7

About 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743204) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743204
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(OCCC2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C25H29N3O3/c29-25(30)20-16-21(31-15-14-17-8-3-1-4-9-17)22-23(18-10-7-11-18)27-28(24(22)26-20)19-12-5-2-6-13-19/h2,5-6,12-13,16-18H,1,3-4,7-11,14-15H2,(H,29,30)
InChIKeyPPKLBUIVDUKCOQ-UHFFFAOYSA-N
XLogP5.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743375
3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate
CID 159688997
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743177
N-tert-butylsulfonyl-3-cyclobutyl-4-(oxan-4-ylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742680
3-cyclobutyl-4-[4-(2-methoxyethyl)piperidin-1-yl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742580
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
4-(2-cyclobutylethoxy)quinoline-2-carboxylic acid
CID 106200390
3-cyclobutyl-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743605
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743204) is 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(OCCC2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is PPKLBUIVDUKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25(30)20-16-21(31-15-14-17-8-3-1-4-9-17)22-23(18-10-7-11-18)27-28(24(22)26-20)19-12-5-2-6-13-19/h2,5-6,12-13,16-18H,1,3-4,7-11,14-15H2,(H,29,30).
What are the key properties of 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).