1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate

C55H66Cl2N6O6S2 — CID 161434112

About 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate

1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 161434112) has the molecular formula C55H66Cl2N6O6S2 and a molecular weight of 1042.21 g/mol. Its IUPAC name is 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 161434112
• Molecular Formula: C55H66Cl2N6O6S2
• Molecular Weight: 1042.21 g/mol
• Exact Mass: 1040.39
• IUPAC Name: 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate
• SMILES: COCC(C)(C)C(=O)n1nc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1CCc1ccc(Cl)s1.COCC(C)(C)C(=O)n1nc(C2CCNCC2)cc1CCc1ccc(Cl)s1
• InChI: InChI=1S/C35H38ClN3O4S.C20H28ClN3O2S/c1-35(2,22-42-3)33(40)39-24(12-13-25-14-15-32(36)44-25)20-31(37-39)23-16-18-38(19-17-23)34(41)43-21-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30;1-20(2,13-26-3)19(25)24-15(4-5-16-6-7-18(21)27-16)12-17(23-24)14-8-10-22-11-9-14/h4-11,14-15,20,23,30H,12-13,16-19,21-22H2,1-3H3;6-7,12,14,22H,4-5,8-11,13H2,1-3H3
• InChIKey: VYKKEEIEZDCGIG-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.21
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 161434112) is 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate is COCC(C)(C)C(=O)n1nc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1CCc1ccc(Cl)s1.COCC(C)(C)C(=O)n1nc(C2CCNCC2)cc1CCc1ccc(Cl)s1.

What is the InChIKey of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate?

The InChIKey is VYKKEEIEZDCGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S.C20H28ClN3O2S/c1-35(2,22-42-3)33(40)39-24(12-13-25-14-15-32(36)44-25)20-31(37-39)23-16-18-38(19-17-23)34(41)43-21-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30;1-20(2,13-26-3)19(25)24-15(4-5-16-6-7-18(21)27-16)12-17(23-24)14-8-10-22-11-9-14/h4-11,14-15,20,23,30H,12-13,16-19,21-22H2,1-3H3;6-7,12,14,22H,4-5,8-11,13H2,1-3H3.

What are the key properties of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate?

1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 1042.21 g/mol, XLogP of 11.99, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 161434112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).