tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde

C62H67Cl3F4N12O5 — CID 159217451

About tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde (PubChem CID 159217451) has the molecular formula C62H67Cl3F4N12O5 and a molecular weight of 1244.66 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159217451
• Molecular Formula: C62H67Cl3F4N12O5
• Molecular Weight: 1244.66 g/mol
• Exact Mass: 1242.45
• IUPAC Name: tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde
• SMILES: C#CC#CC#CC#CC.CC#CC.CC#CC#CC#CC.CC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CNc1cn(-c2cccnc2)nc1Cl.O=CC(F)(F)F.[2H]CC.[2H]CF
• InChI: InChI=1S/C14H17ClN4O2.C13H15ClN4O2.C9H9ClN4.C9H4.C8H6.C4H6.C2HF3O.C2H6.CH3F/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10;1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;1-11-8-6-14(13-9(8)10)7-3-2-4-12-5-7;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;3-2(4,5)1-6;2*1-2/h5-9H,1-4H3;4-8H,1-3H3,(H,16,19);2-6,11H,1H3;1H,2H3;1-2H3;1-2H3;1H;1-2H3;1H3/i;;;;;;;2*1D
• InChIKey: KRGHGRWVIOWELI-GRUFZSCXSA-N
• XLogP: 13.60
• TPSA: 189.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.66
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde (CID 159217451) is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde is C#CC#CC#CC#CC.CC#CC.CC#CC#CC#CC.CC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CNc1cn(-c2cccnc2)nc1Cl.O=CC(F)(F)F.[2H]CC.[2H]CF.

What is the InChIKey of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde?

The InChIKey is KRGHGRWVIOWELI-GRUFZSCXSA-N. The full InChI is InChI=1S/C14H17ClN4O2.C13H15ClN4O2.C9H9ClN4.C9H4.C8H6.C4H6.C2HF3O.C2H6.CH3F/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10;1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9;1-11-8-6-14(13-9(8)10)7-3-2-4-12-5-7;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;3-2(4,5)1-6;2*1-2/h5-9H,1-4H3;4-8H,1-3H3,(H,16,19);2-6,11H,1H3;1H,2H3;1-2H3;1-2H3;1H;1-2H3;1H3/i;;;;;;;2*1D.

What are the key properties of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde?

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde has a molecular weight of 1244.66 g/mol, XLogP of 13.60, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate;but-2-yne;3-chloro-N-methyl-1-pyridin-3-ylpyrazol-4-amine;deuterioethane;deuterio(fluoro)methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159217451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).