tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol

C49H60Cl2N6O8S2 — CID 161162936

About tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol

tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol (PubChem CID 161162936) has the molecular formula C49H60Cl2N6O8S2 and a molecular weight of 996.09 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol
• PubChem CID: 161162936
• Molecular Formula: C49H60Cl2N6O8S2
• Molecular Weight: 996.09 g/mol
• Exact Mass: 994.33
• IUPAC Name: tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol
• SMILES: C=C(O)c1ccoc1.CC(C)(C)OC(=O)N1CCC(c2cc(CCc3ccc(Cl)s3)[nH]n2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)CC1
• InChI: InChI=1S/C24H28ClN3O4S.C19H26ClN3O2S.C6H6O2/c1-24(2,3)32-23(30)27-11-8-16(9-12-27)20-14-18(4-5-19-6-7-21(25)33-19)28(26-20)22(29)17-10-13-31-15-17;1-19(2,3)25-18(24)23-10-8-13(9-11-23)16-12-14(21-22-16)4-5-15-6-7-17(20)26-15;1-5(7)6-2-3-8-4-6/h6-7,10,13-16H,4-5,8-9,11-12H2,1-3H3;6-7,12-13H,4-5,8-11H2,1-3H3,(H,21,22);2-4,7H,1H2
• InChIKey: UQDUXIRPSXVGIH-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 169.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.09
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol?

The IUPAC name of tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol (CID 161162936) is tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol.

What is the SMILES notation for tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol?

The canonical SMILES for tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol is C=C(O)c1ccoc1.CC(C)(C)OC(=O)N1CCC(c2cc(CCc3ccc(Cl)s3)[nH]n2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(CCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)CC1.

What is the InChIKey of tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol?

The InChIKey is UQDUXIRPSXVGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S.C19H26ClN3O2S.C6H6O2/c1-24(2,3)32-23(30)27-11-8-16(9-12-27)20-14-18(4-5-19-6-7-21(25)33-19)28(26-20)22(29)17-10-13-31-15-17;1-19(2,3)25-18(24)23-10-8-13(9-11-23)16-12-14(21-22-16)4-5-15-6-7-17(20)26-15;1-5(7)6-2-3-8-4-6/h6-7,10,13-16H,4-5,8-9,11-12H2,1-3H3;6-7,12-13H,4-5,8-11H2,1-3H3,(H,21,22);2-4,7H,1H2.

What are the key properties of tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol?

tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol has a molecular weight of 996.09 g/mol, XLogP of 12.61, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol is sourced from PubChem (CID 161162936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).