3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate

C69H93Cl3N12O7 — CID 161280488

About 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate

3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 161280488) has the molecular formula C69H93Cl3N12O7 and a molecular weight of 1308.94 g/mol. Its IUPAC name is 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 161280488
• Molecular Formula: C69H93Cl3N12O7
• Molecular Weight: 1308.94 g/mol
• Exact Mass: 1306.64
• IUPAC Name: 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)CC(C)=O.COC(=O)c1cc(Cl)c2c(C3CCC3)nn(C3CCCCC3)c2n1.Clc1cc(Cl)c2c(C3CCC3)nn(C3CCCCC3)c2n1.Nc1cc(C2CCC2)nn1C1CCCCC1.O=C1C=C(O)C2C(C3CCC3)=NN(C3CCCCC3)C2=N1
• InChI: InChI=1S/C18H22ClN3O2.C16H19Cl2N3.C16H21N3O2.C13H21N3.C6H10O3/c1-24-18(23)14-10-13(19)15-16(11-6-5-7-11)21-22(17(15)20-14)12-8-3-2-4-9-12;17-12-9-13(18)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;20-12-9-13(21)17-16-14(12)15(10-5-4-6-10)18-19(16)11-7-2-1-3-8-11;14-13-9-12(10-5-4-6-10)15-16(13)11-7-2-1-3-8-11;1-3-9-6(8)4-5(2)7/h10-12H,2-9H2,1H3;9-11H,1-8H2;9-11,14,20H,1-8H2;9-11H,1-8,14H2;3-4H2,1-2H3
• InChIKey: VFAAXEQSIHULEV-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 240.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.94
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 161280488) is 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)CC(C)=O.COC(=O)c1cc(Cl)c2c(C3CCC3)nn(C3CCCCC3)c2n1.Clc1cc(Cl)c2c(C3CCC3)nn(C3CCCCC3)c2n1.Nc1cc(C2CCC2)nn1C1CCCCC1.O=C1C=C(O)C2C(C3CCC3)=NN(C3CCCCC3)C2=N1.

What is the InChIKey of 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is VFAAXEQSIHULEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.C16H19Cl2N3.C16H21N3O2.C13H21N3.C6H10O3/c1-24-18(23)14-10-13(19)15-16(11-6-5-7-11)21-22(17(15)20-14)12-8-3-2-4-9-12;17-12-9-13(18)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;20-12-9-13(21)17-16-14(12)15(10-5-4-6-10)18-19(16)11-7-2-1-3-8-11;14-13-9-12(10-5-4-6-10)15-16(13)11-7-2-1-3-8-11;1-3-9-6(8)4-5(2)7/h10-12H,2-9H2,1H3;9-11H,1-8H2;9-11,14,20H,1-8H2;9-11H,1-8,14H2;3-4H2,1-2H3.

What are the key properties of 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate?

3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 1308.94 g/mol, XLogP of 16.71, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-cyclohexyl-4-hydroxy-3aH-pyrazolo[3,4-b]pyridin-6-one;3-cyclobutyl-1-cyclohexylpyrazol-5-amine;4,6-dichloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine;ethyl 3-oxobutanoate;methyl 4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 161280488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).