butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

C64H68F3N17O9S — CID 158525920

IUPACbutyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cc2cn(C)nc2cn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.CCCCOC(=O)c1cc2cn(C)nc2cn1.CCCCOC(=O)c1cc2cn[nH]c2cn1.CCCCOC(=O)c1cc2cnn(C)c2cn1.Cn1cc2cc(C(=O)O)ncc2n1
InChIInChI=1S/C21H18F3N5OS.2C12H15N3O2.C11H13N3O2.C8H7N3O2/c1-12(7-18(30)16-8-13-11-29(2)28-17(13)9-25-16)19-10-26-20(31-19)27-15-5-3-14(4-6-15)21(22,23)24;1-3-4-5-17-12(16)10-6-9-8-15(2)14-11(9)7-13-10;1-3-4-5-17-12(16)10-6-9-7-14-15(2)11(9)8-13-10;1-2-3-4-16-11(15)9-5-8-6-13-14-10(8)7-12-9;1-11-4-5-2-6(8(12)13)9-3-7(5)10-11/h3-6,8-12H,7H2,1-2H3,(H,26,27);2*6-8H,3-5H2,1-2H3;5-7H,2-4H2,1H3,(H,13,14);2-4H,1H3,(H,12,13)
InChIKeyHMTWTFHTCDCTFZ-UHFFFAOYSA-N
MW1308.42 g/mol
LogP12.00
Rot. Bonds19

About butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (PubChem CID 158525920) has the molecular formula C64H68F3N17O9S and a molecular weight of 1308.42 g/mol. Its IUPAC name is butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Namebutyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
PubChem CID158525920
Molecular FormulaC64H68F3N17O9S
Molecular Weight1308.42 g/mol
Exact Mass1307.51
IUPAC Namebutyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cc2cn(C)nc2cn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.CCCCOC(=O)c1cc2cn(C)nc2cn1.CCCCOC(=O)c1cc2cn[nH]c2cn1.CCCCOC(=O)c1cc2cnn(C)c2cn1.Cn1cc2cc(C(=O)O)ncc2n1
InChIInChI=1S/C21H18F3N5OS.2C12H15N3O2.C11H13N3O2.C8H7N3O2/c1-12(7-18(30)16-8-13-11-29(2)28-17(13)9-25-16)19-10-26-20(31-19)27-15-5-3-14(4-6-15)21(22,23)24;1-3-4-5-17-12(16)10-6-9-8-15(2)14-11(9)7-13-10;1-3-4-5-17-12(16)10-6-9-7-14-15(2)11(9)8-13-10;1-2-3-4-16-11(15)9-5-8-6-13-14-10(8)7-12-9;1-11-4-5-2-6(8(12)13)9-3-7(5)10-11/h3-6,8-12H,7H2,1-2H3,(H,26,27);2*6-8H,3-5H2,1-2H3;5-7H,2-4H2,1H3,(H,13,14);2-4H,1H3,(H,12,13)
InChIKeyHMTWTFHTCDCTFZ-UHFFFAOYSA-N
XLogP12.00
TPSA322.60 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.42
LogP ≤ 512.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one with MolForge

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Related Compounds

2-amino-1-methylimidazo[4,5-c]pyridine-6-carboxylic acid;1-(2-amino-1-methylimidazo[4,5-c]pyridin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one;6-bromo-1-methylimidazo[4,5-c]pyridin-2-amine;6-bromo-4-N-methylpyridine-3,4-diamine;butyl 2-amino-1-methylimidazo[4,5-c]pyridine-6-carboxylate
CID 158967696
6-bromo-[1,3]thiazolo[4,5-c]pyridine;butyl [1,3]thiazolo[4,5-c]pyridine-6-carboxylate;4,6-dibromo-N-methoxypyridin-3-amine;2,4-dibromo-5-nitropyridine;4,6-dibromopyridin-3-amine;[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid;1-([1,3]thiazolo[4,5-c]pyridin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
CID 160503218
2-Bromo-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-bromo-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2-(2-bromo-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]ethanone;tert-butyl 2-(2-bromo-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazole-5-carboxylic acid;methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;methyl 2-bromo-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;hydrochloride
CID 158231235
6-(hydroxymethyl)pyridine-3-carboxylic acid;imidazo[1,2-a]pyridine-2-carboxylic acid;imidazo[1,2-a]pyridine-6-carboxylic acid;1-methylpyrazole-4-carboxylic acid;5-methyl-1H-pyrazole-4-carboxylic acid;4-methyl-5-pyridin-3-yl-1,3-thiazole-2-carboxylic acid;5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 158526647
Bis(ethyl 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate);ethyl 2-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;ethyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-1,3-thiazole-2-carboxylate;ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate;ethyl 2-[4-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 161655554

Frequently Asked Questions

What is the IUPAC name of butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (CID 158525920) is butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is CC(CC(=O)c1cc2cn(C)nc2cn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.CCCCOC(=O)c1cc2cn(C)nc2cn1.CCCCOC(=O)c1cc2cn[nH]c2cn1.CCCCOC(=O)c1cc2cnn(C)c2cn1.Cn1cc2cc(C(=O)O)ncc2n1.
What is the InChIKey of butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is HMTWTFHTCDCTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS.2C12H15N3O2.C11H13N3O2.C8H7N3O2/c1-12(7-18(30)16-8-13-11-29(2)28-17(13)9-25-16)19-10-26-20(31-19)27-15-5-3-14(4-6-15)21(22,23)24;1-3-4-5-17-12(16)10-6-9-8-15(2)14-11(9)7-13-10;1-3-4-5-17-12(16)10-6-9-7-14-15(2)11(9)8-13-10;1-2-3-4-16-11(15)9-5-8-6-13-14-10(8)7-12-9;1-11-4-5-2-6(8(12)13)9-3-7(5)10-11/h3-6,8-12H,7H2,1-2H3,(H,26,27);2*6-8H,3-5H2,1-2H3;5-7H,2-4H2,1H3,(H,13,14);2-4H,1H3,(H,12,13).
What are the key properties of butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?
butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 1308.42 g/mol, XLogP of 12.00, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 2-methylpyrazolo[3,4-c]pyridine-5-carboxylate;butyl 1H-pyrazolo[3,4-c]pyridine-5-carboxylate;2-methylpyrazolo[3,4-c]pyridine-5-carboxylic acid;1-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 158525920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).