[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C98H95Cl2F3N12O11S — CID 159117150

About [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 159117150) has the molecular formula C98H95Cl2F3N12O11S and a molecular weight of 1776.88 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 159117150
• Molecular Formula: C98H95Cl2F3N12O11S
• Molecular Weight: 1776.88 g/mol
• Exact Mass: 1774.63
• IUPAC Name: [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1.COc1c(C)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1.[H][H]
• InChI: InChI=1S/C26H27ClN2O3.C25H21ClN4O2S.C24H25N3O3.C23H20F3N3O3.H2/c1-25(2,17-30)19-7-5-18(6-8-19)24(31)28-14-11-26(12-15-28)23-4-3-13-29(23)21-10-9-20(27)16-22(21)32-26;1-29-22-18-4-2-3-5-21(18)32-25(19(22)14-27-29)10-12-30(13-11-25)24(31)20-15-33-23(28-20)16-6-8-17(26)9-7-16;1-16-7-6-9-18(22(16)29-3)23(28)27-13-11-24(12-14-27)19-15-25-26(2)21(19)17-8-4-5-10-20(17)30-24;1-28-19-14-5-2-3-8-18(14)32-23(16(19)13-27-28)9-11-29(12-10-23)21(30)15-6-4-7-17(24)20(15)31-22(25)26;/h3-10,13,16,30H,11-12,14-15,17H2,1-2H3;2-9,14-15H,10-13H2,1H3;4-10,15H,11-14H2,1-3H3;2-8,13,22H,9-12H2,1H3;1H
• InChIKey: KFFPIDPOGGBTIW-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 228.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.88
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 159117150) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1.COc1c(C)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1.[H][H].

What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is KFFPIDPOGGBTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3.C25H21ClN4O2S.C24H25N3O3.C23H20F3N3O3.H2/c1-25(2,17-30)19-7-5-18(6-8-19)24(31)28-14-11-26(12-15-28)23-4-3-13-29(23)21-10-9-20(27)16-22(21)32-26;1-29-22-18-4-2-3-5-21(18)32-25(19(22)14-27-29)10-12-30(13-11-25)24(31)20-15-33-23(28-20)16-6-8-17(26)9-7-16;1-16-7-6-9-18(22(16)29-3)23(28)27-13-11-24(12-14-27)19-15-25-26(2)21(19)17-8-4-5-10-20(17)30-24;1-28-19-14-5-2-3-8-18(14)32-23(16(19)13-27-28)9-11-29(12-10-23)21(30)15-6-4-7-17(24)20(15)31-22(25)26;/h3-10,13,16,30H,11-12,14-15,17H2,1-2H3;2-9,14-15H,10-13H2,1H3;4-10,15H,11-14H2,1-3H3;2-8,13,22H,9-12H2,1H3;1H.

What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1776.88 g/mol, XLogP of 18.84, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methanone;[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(2-methoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 159117150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).