tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole

C38H47Cl3F6N6O6 — CID 158633046

About tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole

tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole (PubChem CID 158633046) has the molecular formula C38H47Cl3F6N6O6 and a molecular weight of 904.18 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole
• PubChem CID: 158633046
• Molecular Formula: C38H47Cl3F6N6O6
• Molecular Weight: 904.18 g/mol
• Exact Mass: 902.25
• IUPAC Name: tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole
• SMILES: CC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(C)(C)C(F)(F)F)n2)nc1Cl.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(CCOc1ccn[nH]1)C(F)(F)F
• InChI: InChI=1S/C19H23ClF3N3O3.C10H11Cl2NO2.C9H13F3N2O/c1-17(2,3)29-16(27)12-6-7-13(24-15(12)20)26-10-8-14(25-26)28-11-9-18(4,5)19(21,22)23;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,9(10,11)12)4-6-15-7-3-5-13-14-7/h6-8,10H,9,11H2,1-5H3;4-5H,1-3H3;3,5H,4,6H2,1-2H3,(H,13,14)
• InChIKey: HZKTVPMHJTWYFJ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.18
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole?

The IUPAC name of tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole (CID 158633046) is tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole.

What is the SMILES notation for tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole?

The canonical SMILES for tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(C)(C)C(F)(F)F)n2)nc1Cl.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(CCOc1ccn[nH]1)C(F)(F)F.

What is the InChIKey of tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole?

The InChIKey is HZKTVPMHJTWYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O3.C10H11Cl2NO2.C9H13F3N2O/c1-17(2,3)29-16(27)12-6-7-13(24-15(12)20)26-10-8-14(25-26)28-11-9-18(4,5)19(21,22)23;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,9(10,11)12)4-6-15-7-3-5-13-14-7/h6-8,10H,9,11H2,1-5H3;4-5H,1-3H3;3,5H,4,6H2,1-2H3,(H,13,14).

What are the key properties of tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole?

tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole has a molecular weight of 904.18 g/mol, XLogP of 11.34, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazole is sourced from PubChem (CID 158633046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).