tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride

C89H122ClF4N19O16 — CID 158638493

About tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride

tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride (PubChem CID 158638493) has the molecular formula C89H122ClF4N19O16 and a molecular weight of 1825.52 g/mol. Its IUPAC name is tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride
• PubChem CID: 158638493
• Molecular Formula: C89H122ClF4N19O16
• Molecular Weight: 1825.52 g/mol
• Exact Mass: 1823.89
• IUPAC Name: tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride
• SMILES: COC(CN=C=O)OC.COC(CNC(=O)Nc1c2c(nn1-c1ccc(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C)OC.C[C@H]1C(C#N)C(=O)CCN1C(=O)OC(C)(C)C.Cc1cc(-n2nc3c(c2-n2cc[nH]c2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(-n2nc3c(c2N)[C@H](C)N(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(NN)ccc1F.Cl
• InChI: InChI=1S/C24H34FN5O5.C22H26FN5O3.C19H25FN4O2.C12H18N2O3.C7H9FN2.C5H9NO3.ClH/c1-14-12-16(8-9-17(14)25)30-21(27-22(31)26-13-19(33-6)34-7)20-15(2)29(11-10-18(20)28-30)23(32)35-24(3,4)5;1-13-12-15(6-7-16(13)23)28-19(27-11-9-24-20(27)29)18-14(2)26(10-8-17(18)25-28)21(30)31-22(3,4)5;1-11-10-13(6-7-14(11)20)24-17(21)16-12(2)23(9-8-15(16)22-24)18(25)26-19(3,4)5;1-8-9(7-13)10(15)5-6-14(8)11(16)17-12(2,3)4;1-5-4-6(10-9)2-3-7(5)8;1-8-5(9-2)3-6-4-7;/h8-9,12,15,19H,10-11,13H2,1-7H3,(H2,26,27,31);6-7,9,11-12,14H,8,10H2,1-5H3,(H,24,29);6-7,10,12H,8-9,21H2,1-5H3;8-9H,5-6H2,1-4H3;2-4,10H,9H2,1H3;5H,3H2,1-2H3;1H/t15-;14-;12-;8-,9?;;;/m0000.../s1
• InChIKey: DMRGPTQEIPVTIU-OKJOHQSLSA-N
• XLogP: 14.83
• TPSA: 421.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1825.52
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride?

The IUPAC name of tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride (CID 158638493) is tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride.

What is the SMILES notation for tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride?

The canonical SMILES for tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride is COC(CN=C=O)OC.COC(CNC(=O)Nc1c2c(nn1-c1ccc(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C)OC.C[C@H]1C(C#N)C(=O)CCN1C(=O)OC(C)(C)C.Cc1cc(-n2nc3c(c2-n2cc[nH]c2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(-n2nc3c(c2N)[C@H](C)N(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(NN)ccc1F.Cl.

What is the InChIKey of tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride?

The InChIKey is DMRGPTQEIPVTIU-OKJOHQSLSA-N. The full InChI is InChI=1S/C24H34FN5O5.C22H26FN5O3.C19H25FN4O2.C12H18N2O3.C7H9FN2.C5H9NO3.ClH/c1-14-12-16(8-9-17(14)25)30-21(27-22(31)26-13-19(33-6)34-7)20-15(2)29(11-10-18(20)28-30)23(32)35-24(3,4)5;1-13-12-15(6-7-16(13)23)28-19(27-11-9-24-20(27)29)18-14(2)26(10-8-17(18)25-28)21(30)31-22(3,4)5;1-11-10-13(6-7-14(11)20)24-17(21)16-12(2)23(9-8-15(16)22-24)18(25)26-19(3,4)5;1-8-9(7-13)10(15)5-6-14(8)11(16)17-12(2,3)4;1-5-4-6(10-9)2-3-7(5)8;1-8-5(9-2)3-6-4-7;/h8-9,12,15,19H,10-11,13H2,1-7H3,(H2,26,27,31);6-7,9,11-12,14H,8,10H2,1-5H3,(H,24,29);6-7,10,12H,8-9,21H2,1-5H3;8-9H,5-6H2,1-4H3;2-4,10H,9H2,1H3;5H,3H2,1-2H3;1H/t15-;14-;12-;8-,9?;;;/m0000.../s1.

What are the key properties of tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride?

tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride has a molecular weight of 1825.52 g/mol, XLogP of 14.83, 14 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-amino-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (2S)-3-cyano-2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3-methylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl (4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-fluoro-3-methylphenyl)hydrazine;2-isocyanato-1,1-dimethoxyethane;hydrochloride is sourced from PubChem (CID 158638493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).