4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride

C101H120Cl4FIN20O12S — CID 158165278

IUPAC4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride
SMILESCCO.CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.CCOC(=O)c1cc(N)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.Cc1cccc(-n2nc(C(C)C)c3c(N)cc(C(=O)O)nc32)c1.Cc1cccc(-n2nc(C(C)C)c3c(NC(=O)OC(C)(C)C)cc(C#N)nc32)c1.Cc1cccc(-n2nc(C(C)C)c3c(NC(=O)OC(C)(C)C)cc(I)nc32)c1.Cl.O=S(Cl)Cl.[2H]CF
InChIInChI=1S/C22H25N5O2.C21H25IN4O2.C19H20ClN3O2.C19H22N4O2.C17H18N4O2.C2H6O.CH3F.Cl2OS.ClH/c1-13(2)19-18-17(25-21(28)29-22(4,5)6)11-15(12-23)24-20(18)27(26-19)16-9-7-8-14(3)10-16;1-12(2)18-17-15(23-20(27)28-21(4,5)6)11-16(22)24-19(17)26(25-18)14-9-7-8-13(3)10-14;2*1-5-25-19(24)15-10-14(20)16-17(11(2)3)22-23(18(16)21-15)13-8-6-7-12(4)9-13;1-9(2)15-14-12(18)8-13(17(22)23)19-16(14)21(20-15)11-6-4-5-10(3)7-11;1-2-3;1-2;1-4(2)3;/h7-11,13H,1-6H3,(H,24,25,28);7-12H,1-6H3,(H,23,24,27);6-11H,5H2,1-4H3;6-11H,5H2,1-4H3,(H2,20,21);4-9H,1-3H3,(H2,18,19)(H,22,23);3H,2H2,1H3;1H3;;1H/i;;;;;;1D;;
InChIKeyPHIRRULMJSPVBY-UMMGPYKBSA-N
MW2126.99 g/mol
LogP24.35
Rot. Bonds17

About 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride

4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride (PubChem CID 158165278) has the molecular formula C101H120Cl4FIN20O12S and a molecular weight of 2126.99 g/mol. Its IUPAC name is 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Name4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride
PubChem CID158165278
Molecular FormulaC101H120Cl4FIN20O12S
Molecular Weight2126.99 g/mol
Exact Mass2123.70
IUPAC Name4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride
SMILESCCO.CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.CCOC(=O)c1cc(N)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.Cc1cccc(-n2nc(C(C)C)c3c(N)cc(C(=O)O)nc32)c1.Cc1cccc(-n2nc(C(C)C)c3c(NC(=O)OC(C)(C)C)cc(C#N)nc32)c1.Cc1cccc(-n2nc(C(C)C)c3c(NC(=O)OC(C)(C)C)cc(I)nc32)c1.Cl.O=S(Cl)Cl.[2H]CF
InChIInChI=1S/C22H25N5O2.C21H25IN4O2.C19H20ClN3O2.C19H22N4O2.C17H18N4O2.C2H6O.CH3F.Cl2OS.ClH/c1-13(2)19-18-17(25-21(28)29-22(4,5)6)11-15(12-23)24-20(18)27(26-19)16-9-7-8-14(3)10-16;1-12(2)18-17-15(23-20(27)28-21(4,5)6)11-16(22)24-19(17)26(25-18)14-9-7-8-13(3)10-14;2*1-5-25-19(24)15-10-14(20)16-17(11(2)3)22-23(18(16)21-15)13-8-6-7-12(4)9-13;1-9(2)15-14-12(18)8-13(17(22)23)19-16(14)21(20-15)11-6-4-5-10(3)7-11;1-2-3;1-2;1-4(2)3;/h7-11,13H,1-6H3,(H,24,25,28);7-12H,1-6H3,(H,23,24,27);6-11H,5H2,1-4H3;6-11H,5H2,1-4H3,(H2,20,21);4-9H,1-3H3,(H2,18,19)(H,22,23);3H,2H2,1H3;1H3;;1H/i;;;;;;1D;;
InChIKeyPHIRRULMJSPVBY-UMMGPYKBSA-N
XLogP24.35
TPSA433.24 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002126.99
LogP ≤ 524.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride with MolForge

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Related Compounds

4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;bis(4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid);acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid
CID 159630328
sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;methane;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide
CID 160810151
sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;acetyl chloride;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide
CID 161488967
sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;acetyl chloride;tert-butyl (3aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide
CID 161488968
sodium;[4-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl]methanone;4-[(3aS,7aR)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;acetyl chloride;4-methylmorpholine;2,2,2-trifluoroacetic acid;hydroxide
CID 162117661
4-chloro-1-(4-fluorophenyl)-5-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;4,6-dichloro-1-(4-fluorophenyl)-5-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine;diethyl 2-methylpropanedioate;1-(4-fluorophenyl)-4-hydroxy-5-methyl-3-propan-2-yl-7,7a-dihydro-3aH-pyrazolo[3,4-b]pyridin-6-one;1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-amine;methyl 4-chloro-1-(4-fluorophenyl)-5-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 157288075
4-Chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 158033370
5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-fluoro-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 159050595
7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-chloro-7-(2-chloro-6-fluoroanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-chloro-6-fluoro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 159872076
3-cyclobutyl-N-(dimethylsulfamoyl)-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide;1-cyclobutylethanone;3-cyclobutyl-1-(4-fluorophenyl)-4-hydroxy-7H-pyrazolo[5,4-b]pyridin-6-one;3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-1-(4-fluorophenyl)pyrazol-5-amine;3-cyclobutyl-3-oxopropanenitrile;4,6-dichloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine;methyl 4-chloro-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate;methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 165046357

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride?
The IUPAC name of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride (CID 158165278) is 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride.
What is the SMILES notation for 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride?
The canonical SMILES for 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride is CCO.CCOC(=O)c1cc(Cl)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.CCOC(=O)c1cc(N)c2c(C(C)C)nn(-c3cccc(C)c3)c2n1.Cc1cccc(-n2nc(C(C)C)c3c(N)cc(C(=O)O)nc32)c1.Cc1cccc(-n2nc(C(C)C)c3c(NC(=O)OC(C)(C)C)cc(C#N)nc32)c1.Cc1cccc(-n2nc(C(C)C)c3c(NC(=O)OC(C)(C)C)cc(I)nc32)c1.Cl.O=S(Cl)Cl.[2H]CF.
What is the InChIKey of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride?
The InChIKey is PHIRRULMJSPVBY-UMMGPYKBSA-N. The full InChI is InChI=1S/C22H25N5O2.C21H25IN4O2.C19H20ClN3O2.C19H22N4O2.C17H18N4O2.C2H6O.CH3F.Cl2OS.ClH/c1-13(2)19-18-17(25-21(28)29-22(4,5)6)11-15(12-23)24-20(18)27(26-19)16-9-7-8-14(3)10-16;1-12(2)18-17-15(23-20(27)28-21(4,5)6)11-16(22)24-19(17)26(25-18)14-9-7-8-13(3)10-14;2*1-5-25-19(24)15-10-14(20)16-17(11(2)3)22-23(18(16)21-15)13-8-6-7-12(4)9-13;1-9(2)15-14-12(18)8-13(17(22)23)19-16(14)21(20-15)11-6-4-5-10(3)7-11;1-2-3;1-2;1-4(2)3;/h7-11,13H,1-6H3,(H,24,25,28);7-12H,1-6H3,(H,23,24,27);6-11H,5H2,1-4H3;6-11H,5H2,1-4H3,(H2,20,21);4-9H,1-3H3,(H2,18,19)(H,22,23);3H,2H2,1H3;1H3;;1H/i;;;;;;1D;;.
What are the key properties of 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride?
4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride has a molecular weight of 2126.99 g/mol, XLogP of 24.35, 17 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl N-[6-cyano-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl]carbamate;tert-butyl N-[6-iodo-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate;deuterio(fluoro)methane;ethanol;ethyl 4-amino-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 4-chloro-1-(3-methylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate;thionyl dichloride;hydrochloride is sourced from PubChem (CID 158165278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).