tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine

C41H37Cl5N16O2 — CID 157492367

About tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine

tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine (PubChem CID 157492367) has the molecular formula C41H37Cl5N16O2 and a molecular weight of 963.12 g/mol. Its IUPAC name is tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine.

Molecular Properties

• Compound Name: tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine
• PubChem CID: 157492367
• Molecular Formula: C41H37Cl5N16O2
• Molecular Weight: 963.12 g/mol
• Exact Mass: 960.17
• IUPAC Name: tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-n2cc(Cl)cn2)nc1.Clc1cn[nH]c1.NCc1ccc(-n2cc(Cl)cn2)nc1.[C-]#[N+]c1ccc(-n2cc(Cl)cn2)nc1.[C-]#[N+]c1ccc(Cl)nc1
• InChI: InChI=1S/C14H17ClN4O2.C9H5ClN4.C9H9ClN4.C6H3ClN2.C3H3ClN2/c1-14(2,3)21-13(20)17-7-10-4-5-12(16-6-10)19-9-11(15)8-18-19;1-11-8-2-3-9(12-5-8)14-6-7(10)4-13-14;10-8-5-13-14(6-8)9-2-1-7(3-11)4-12-9;1-8-5-2-3-6(7)9-4-5;4-3-1-5-6-2-3/h4-6,8-9H,7H2,1-3H3,(H,17,20);2-6H;1-2,4-6H,3,11H2;2-4H;1-2H,(H,5,6)
• InChIKey: BXKVUMZSZROHBX-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 206.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.12
LogP ≤ 5	10.15
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-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine?

The IUPAC name of tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine (CID 157492367) is tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine.

What is the SMILES notation for tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine?

The canonical SMILES for tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine is CC(C)(C)OC(=O)NCc1ccc(-n2cc(Cl)cn2)nc1.Clc1cn[nH]c1.NCc1ccc(-n2cc(Cl)cn2)nc1.[C-]#[N+]c1ccc(-n2cc(Cl)cn2)nc1.[C-]#[N+]c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine?

The InChIKey is BXKVUMZSZROHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2.C9H5ClN4.C9H9ClN4.C6H3ClN2.C3H3ClN2/c1-14(2,3)21-13(20)17-7-10-4-5-12(16-6-10)19-9-11(15)8-18-19;1-11-8-2-3-9(12-5-8)14-6-7(10)4-13-14;10-8-5-13-14(6-8)9-2-1-7(3-11)4-12-9;1-8-5-2-3-6(7)9-4-5;4-3-1-5-6-2-3/h4-6,8-9H,7H2,1-3H3,(H,17,20);2-6H;1-2,4-6H,3,11H2;2-4H;1-2H,(H,5,6).

What are the key properties of tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine?

tert-butyl N-[[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine has a molecular weight of 963.12 g/mol, XLogP of 10.15, 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-(4-chloropyrazol-1-yl)-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-5-isocyanopyridine;[6-(4-chloropyrazol-1-yl)-3-pyridinyl]methanamine is sourced from PubChem (CID 157492367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).