5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one

C59H80BrF4N11O3 — CID 161464258

About 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one

5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 161464258) has the molecular formula C59H80BrF4N11O3 and a molecular weight of 1147.26 g/mol. Its IUPAC name is 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 161464258
• Molecular Formula: C59H80BrF4N11O3
• Molecular Weight: 1147.26 g/mol
• Exact Mass: 1145.56
• IUPAC Name: 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: C=C1Nc2c(ccc(C)c2C)C1C(C)C.CC(C)C1CC12C(=O)Nc1ccccc12.CC(C)n1ccc2cnc(N)nc21.CC(C)n1nc(C(C)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.CC(C)n1nc(C(C)(F)F)cc1Br
• InChI: InChI=1S/C15H23F2N3O2.C14H19N.C13H15NO.C9H12N4.C8H11BrF2N2/c1-9(2)20-11-8-19(13(21)22-14(3,4)5)7-10(11)12(18-20)15(6,16)17;1-8(2)13-11(5)15-14-10(4)9(3)6-7-12(13)14;1-8(2)10-7-13(10)9-5-3-4-6-11(9)14-12(13)15;1-6(2)13-4-3-7-5-11-9(10)12-8(7)13;1-5(2)13-7(9)4-6(12-13)8(3,10)11/h9H,7-8H2,1-6H3;6-8,13,15H,5H2,1-4H3;3-6,8,10H,7H2,1-2H3,(H,14,15);3-6H,1-2H3,(H2,10,11,12);4-5H,1-3H3
• InChIKey: WCFHSLDJJQLCQZ-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 163.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.26
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 161464258) is 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one is C=C1Nc2c(ccc(C)c2C)C1C(C)C.CC(C)C1CC12C(=O)Nc1ccccc12.CC(C)n1ccc2cnc(N)nc21.CC(C)n1nc(C(C)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.CC(C)n1nc(C(C)(F)F)cc1Br.

What is the InChIKey of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is WCFHSLDJJQLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2.C14H19N.C13H15NO.C9H12N4.C8H11BrF2N2/c1-9(2)20-11-8-19(13(21)22-14(3,4)5)7-10(11)12(18-20)15(6,16)17;1-8(2)13-11(5)15-14-10(4)9(3)6-7-12(13)14;1-8(2)10-7-13(10)9-5-3-4-6-11(9)14-12(13)15;1-6(2)13-4-3-7-5-11-9(10)12-8(7)13;1-5(2)13-7(9)4-6(12-13)8(3,10)11/h9H,7-8H2,1-6H3;6-8,13,15H,5H2,1-4H3;3-6,8,10H,7H2,1-2H3,(H,14,15);3-6H,1-2H3,(H2,10,11,12);4-5H,1-3H3.

What are the key properties of 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one?

5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 1147.26 g/mol, XLogP of 15.29, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;6,7-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 161464258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).