4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol

C48H57ClN8O8 — CID 159236079

IUPAC4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol
SMILESO=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(OCCCN2CCOCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.OCCCN1CCOCC1
InChIInChI=1S/C24H28N4O4.C17H14ClN3O2.C7H15NO2/c29-24(30)19-16-20(32-13-5-10-27-11-14-31-15-12-27)21-22(17-6-4-7-17)26-28(23(21)25-19)18-8-2-1-3-9-18;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;9-5-1-2-8-3-6-10-7-4-8/h1-3,8-9,16-17H,4-7,10-15H2,(H,29,30);1-3,7-10H,4-6H2,(H,22,23);9H,1-7H2
InChIKeyKTMIGDWLFMODOH-UHFFFAOYSA-N
MW909.48 g/mol
LogP7.23
Rot. Bonds14

About 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol

4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol (PubChem CID 159236079) has the molecular formula C48H57ClN8O8 and a molecular weight of 909.48 g/mol. Its IUPAC name is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol.

Molecular Properties

Compound Name4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol
PubChem CID159236079
Molecular FormulaC48H57ClN8O8
Molecular Weight909.48 g/mol
Exact Mass908.40
IUPAC Name4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol
SMILESO=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(OCCCN2CCOCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.OCCCN1CCOCC1
InChIInChI=1S/C24H28N4O4.C17H14ClN3O2.C7H15NO2/c29-24(30)19-16-20(32-13-5-10-27-11-14-31-15-12-27)21-22(17-6-4-7-17)26-28(23(21)25-19)18-8-2-1-3-9-18;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;9-5-1-2-8-3-6-10-7-4-8/h1-3,8-9,16-17H,4-7,10-15H2,(H,29,30);1-3,7-10H,4-6H2,(H,22,23);9H,1-7H2
InChIKeyKTMIGDWLFMODOH-UHFFFAOYSA-N
XLogP7.23
TPSA190.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.48
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol?
The IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol (CID 159236079) is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol.
What is the SMILES notation for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol?
The canonical SMILES for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol is O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(OCCCN2CCOCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.OCCCN1CCOCC1.
What is the InChIKey of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol?
The InChIKey is KTMIGDWLFMODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C17H14ClN3O2.C7H15NO2/c29-24(30)19-16-20(32-13-5-10-27-11-14-31-15-12-27)21-22(17-6-4-7-17)26-28(23(21)25-19)18-8-2-1-3-9-18;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;9-5-1-2-8-3-6-10-7-4-8/h1-3,8-9,16-17H,4-7,10-15H2,(H,29,30);1-3,7-10H,4-6H2,(H,22,23);9H,1-7H2.
What are the key properties of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol?
4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol has a molecular weight of 909.48 g/mol, XLogP of 7.23, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-(3-morpholin-4-ylpropoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-morpholin-4-ylpropan-1-ol is sourced from PubChem (CID 159236079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).