tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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

C49H57ClN16O2 — CID 157092957

About tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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

tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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 (PubChem CID 157092957) has the molecular formula C49H57ClN16O2 and a molecular weight of 937.56 g/mol. Its IUPAC name is tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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.

Molecular Properties

• Compound Name: tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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
• PubChem CID: 157092957
• Molecular Formula: C49H57ClN16O2
• Molecular Weight: 937.56 g/mol
• Exact Mass: 936.45
• IUPAC Name: tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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
• SMILES: Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccc(CN)cn2)n1.Cc1cc(C)n(-c2ccc(CNC(=O)OC(C)(C)C)cn2)n1.[C-]#[N+]c1ccc(-n2nc(C)cc2C)nc1.[C-]#[N+]c1ccc(Cl)nc1
• InChI: InChI=1S/C16H22N4O2.C11H10N4.C11H14N4.C6H3ClN2.C5H8N2/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;1-8-5-2-3-6(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;2-4H;3H,1-2H3,(H,6,7)
• InChIKey: AEWMQEHBPDIVOY-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 206.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.56
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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;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?

The IUPAC name of tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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 (CID 157092957) is tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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.

What is the SMILES notation for tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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?

The canonical SMILES for tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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 is Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccc(CN)cn2)n1.Cc1cc(C)n(-c2ccc(CNC(=O)OC(C)(C)C)cn2)n1.[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;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?

The InChIKey is AEWMQEHBPDIVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C11H10N4.C11H14N4.C6H3ClN2.C5H8N2/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;1-8-5-2-3-6(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;2-4H;3H,1-2H3,(H,6,7).

What are the key properties of tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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?

tert-butyl N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]carbamate;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 has a molecular weight of 937.56 g/mol, XLogP of 10.00, 6 rotatable bonds, 3 hydrogen bond donors, and 14 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;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 is sourced from PubChem (CID 157092957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).