tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride

C59H76Cl2N16O7 — CID 157056794

About tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride

tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride (PubChem CID 157056794) has the molecular formula C59H76Cl2N16O7 and a molecular weight of 1192.27 g/mol. Its IUPAC name is tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride
• PubChem CID: 157056794
• Molecular Formula: C59H76Cl2N16O7
• Molecular Weight: 1192.27 g/mol
• Exact Mass: 1190.55
• IUPAC Name: tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccc(CN)cn2)n1.Cc1cc(C)n(-c2ccc(CNC(=O)OC(C)(C)C)cn2)n1.Cl.[C-]#[N+]c1ccc(-n2nc(C)cc2C)nc1.[C-]#[N+]c1ccc(Cl)nc1
• InChI: InChI=1S/C16H22N4O2.C11H10N4.C11H14N4.C10H18O5.C6H3ClN2.C5H8N2.ClH/c1-11-8-12(2)20(19-11)14-7-6-13(9-17-14)10-18-15(21)22-16(3,4)5;1-8-6-9(2)15(14-8)11-5-4-10(12-3)7-13-11;1-8-5-9(2)15(14-8)11-4-3-10(6-12)7-13-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8-5-2-3-6(7)9-4-5;1-4-3-5(2)7-6-4;/h6-9H,10H2,1-5H3,(H,18,21);4-7H,1-2H3;3-5,7H,6,12H2,1-2H3;1-6H3;2-4H;3H,1-2H3,(H,6,7);1H
• InChIKey: MLVZJNBNWSRWME-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 268.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.27
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride?

The IUPAC name of tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride (CID 157056794) is tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride.

What is the SMILES notation for tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride?

The canonical SMILES for tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccc(CN)cn2)n1.Cc1cc(C)n(-c2ccc(CNC(=O)OC(C)(C)C)cn2)n1.Cl.[C-]#[N+]c1ccc(-n2nc(C)cc2C)nc1.[C-]#[N+]c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride?

The InChIKey is MLVZJNBNWSRWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C11H10N4.C11H14N4.C10H18O5.C6H3ClN2.C5H8N2.ClH/c1-11-8-12(2)20(19-11)14-7-6-13(9-17-14)10-18-15(21)22-16(3,4)5;1-8-6-9(2)15(14-8)11-5-4-10(12-3)7-13-11;1-8-5-9(2)15(14-8)11-4-3-10(6-12)7-13-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8-5-2-3-6(7)9-4-5;1-4-3-5(2)7-6-4;/h6-9H,10H2,1-5H3,(H,18,21);4-7H,1-2H3;3-5,7H,6,12H2,1-2H3;1-6H3;2-4H;3H,1-2H3,(H,6,7);1H.

What are the key properties of tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride?

tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride has a molecular weight of 1192.27 g/mol, XLogP of 13.29, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-isocyanopyridine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)-5-isocyanopyridine;[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 157056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).