tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde

C55H47ClF6N20O4 — CID 161264429

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

tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde (PubChem CID 161264429) has the molecular formula C55H47ClF6N20O4 and a molecular weight of 1201.56 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
• PubChem CID: 161264429
• Molecular Formula: C55H47ClF6N20O4
• Molecular Weight: 1201.56 g/mol
• Exact Mass: 1200.37
• IUPAC Name: tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-n2ccc(C(F)F)n2)nc1.NCc1ccc(-n2ccc(C(F)F)n2)nc1.O=Cc1ccn[nH]1.[C-]#[N+]c1ccc(-n2ccc(C(F)F)n2)nc1.[C-]#[N+]c1ccc(-n2ccc(C=O)n2)nc1.[C-]#[N+]c1ccc(Cl)nc1
• InChI: InChI=1S/C15H18F2N4O2.C10H6F2N4.C10H10F2N4.C10H6N4O.C6H3ClN2.C4H4N2O/c1-15(2,3)23-14(22)19-9-10-4-5-12(18-8-10)21-7-6-11(20-21)13(16)17;1-13-7-2-3-9(14-6-7)16-5-4-8(15-16)10(11)12;11-10(12)8-3-4-16(15-8)9-2-1-7(5-13)6-14-9;1-11-8-2-3-10(12-6-8)14-5-4-9(7-15)13-14;1-8-5-2-3-6(7)9-4-5;7-3-4-1-2-5-6-4/h4-8,13H,9H2,1-3H3,(H,19,22);2-6,10H;1-4,6,10H,5,13H2;2-7H;2-4H;1-3H,(H,5,6)
• InChIKey: VCZFOARUBIVIKA-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 275.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.56
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde?

The IUPAC name of tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde (CID 161264429) is tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde.

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

The canonical SMILES for tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde is CC(C)(C)OC(=O)NCc1ccc(-n2ccc(C(F)F)n2)nc1.NCc1ccc(-n2ccc(C(F)F)n2)nc1.O=Cc1ccn[nH]1.[C-]#[N+]c1ccc(-n2ccc(C(F)F)n2)nc1.[C-]#[N+]c1ccc(-n2ccc(C=O)n2)nc1.[C-]#[N+]c1ccc(Cl)nc1.

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

The InChIKey is VCZFOARUBIVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2.C10H6F2N4.C10H10F2N4.C10H6N4O.C6H3ClN2.C4H4N2O/c1-15(2,3)23-14(22)19-9-10-4-5-12(18-8-10)21-7-6-11(20-21)13(16)17;1-13-7-2-3-9(14-6-7)16-5-4-8(15-16)10(11)12;11-10(12)8-3-4-16(15-8)9-2-1-7(5-13)6-14-9;1-11-8-2-3-10(12-6-8)14-5-4-9(7-15)13-14;1-8-5-2-3-6(7)9-4-5;7-3-4-1-2-5-6-4/h4-8,13H,9H2,1-3H3,(H,19,22);2-6,10H;1-4,6,10H,5,13H2;2-7H;2-4H;1-3H,(H,5,6).

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

tert-butyl N-[[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde has a molecular weight of 1201.56 g/mol, XLogP of 11.79, 12 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-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]carbamate;2-chloro-5-isocyanopyridine;2-[3-(difluoromethyl)pyrazol-1-yl]-5-isocyanopyridine;[6-[3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]methanamine;1-(5-isocyano-2-pyridinyl)pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 161264429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).