tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine

C40H54BCl3N8O8 — CID 165053649

About tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine (PubChem CID 165053649) has the molecular formula C40H54BCl3N8O8 and a molecular weight of 892.09 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine.

Molecular Properties

• Compound Name: tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine
• PubChem CID: 165053649
• Molecular Formula: C40H54BCl3N8O8
• Molecular Weight: 892.09 g/mol
• Exact Mass: 890.32
• IUPAC Name: tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine
• SMILES: CC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(Cl)nc(N2CCOCC2)c1
• InChI: InChI=1S/C17H21ClN4O3.C14H23BN2O4.C9H10Cl2N2O/c1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13/h8-11H,4-7H2,1-3H3;8-9H,1-7H3;5-6H,1-4H2
• InChIKey: QBEFUDOUJKFMOO-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 157.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.09
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine?

The IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine (CID 165053649) is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine.

What is the SMILES notation for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine?

The canonical SMILES for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine is CC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine?

The InChIKey is QBEFUDOUJKFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3.C14H23BN2O4.C9H10Cl2N2O/c1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13/h8-11H,4-7H2,1-3H3;8-9H,1-7H3;5-6H,1-4H2.

What are the key properties of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine?

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine has a molecular weight of 892.09 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine is sourced from PubChem (CID 165053649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).