4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole
C89H114BrF14N11 — CID 157083964
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole
SMILESC=C1Nc2cc(C)cc(C)c2C1C(C)C.CC(C)c1c[nH]c2ccc(C(F)(F)F)cc12.CC(C)n1ccc2ccc3ccccc3c21.CC(C)n1nc(C(C)(F)F)cc1C1CC1.CC(C)n1nc(C(F)F)c2c1C(C)(F)C1CC21.CCC(C)(C)C1CCCc2c1c(C(F)(F)F)nn2C(C)C.CCc1c(Br)c(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C16H25F3N2.C15H15N.C14H19N.C12H15F3N2.C12H12F3N.C11H16F2N2.C9H12BrF3N2/c1-6-15(4,5)11-8-7-9-12-13(11)14(16(17,18)19)20-21(12)10(2)3;1-11(2)16-10-9-13-8-7-12-5-3-4-6-14(12)15(13)16;1-8(2)13-11(5)15-12-7-9(3)6-10(4)14(12)13;1-5(2)17-10-8(9(16-17)11(13)14)6-4-7(6)12(10,3)15;1-7(2)10-6-16-11-4-3-8(5-9(10)11)12(13,14)15;1-7(2)15-9(8-4-5-8)6-10(14-15)11(3,12)13;1-4-6-7(10)8(9(11,12)13)14-15(6)5(2)3/h10-11H,6-9H2,1-5H3;3-11H,1-2H3;6-8,13,15H,5H2,1-4H3;5-7,11H,4H2,1-3H3;3-7,16H,1-2H3;6-8H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyADWJIKFZHAEICR-UHFFFAOYSA-N
MW1683.84 g/mol
LogP28.97
Rot. Bonds13
About 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole
4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole (PubChem CID 157083964) has the molecular formula C89H114BrF14N11 and a molecular weight of 1683.84 g/mol. Its IUPAC name is 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole.
Molecular Properties
| Compound Name | 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole |
|---|---|
| PubChem CID | 157083964 |
| Molecular Formula | C89H114BrF14N11 |
| Molecular Weight | 1683.84 g/mol |
| Exact Mass | 1681.82 |
| IUPAC Name | 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole |
| SMILES | C=C1Nc2cc(C)cc(C)c2C1C(C)C.CC(C)c1c[nH]c2ccc(C(F)(F)F)cc12.CC(C)n1ccc2ccc3ccccc3c21.CC(C)n1nc(C(C)(F)F)cc1C1CC1.CC(C)n1nc(C(F)F)c2c1C(C)(F)C1CC21.CCC(C)(C)C1CCCc2c1c(C(F)(F)F)nn2C(C)C.CCc1c(Br)c(C(F)(F)F)nn1C(C)C |
| InChI | InChI=1S/C16H25F3N2.C15H15N.C14H19N.C12H15F3N2.C12H12F3N.C11H16F2N2.C9H12BrF3N2/c1-6-15(4,5)11-8-7-9-12-13(11)14(16(17,18)19)20-21(12)10(2)3;1-11(2)16-10-9-13-8-7-12-5-3-4-6-14(12)15(13)16;1-8(2)13-11(5)15-12-7-9(3)6-10(4)14(12)13;1-5(2)17-10-8(9(16-17)11(13)14)6-4-7(6)12(10,3)15;1-7(2)10-6-16-11-4-3-8(5-9(10)11)12(13,14)15;1-7(2)15-9(8-4-5-8)6-10(14-15)11(3,12)13;1-4-6-7(10)8(9(11,12)13)14-15(6)5(2)3/h10-11H,6-9H2,1-5H3;3-11H,1-2H3;6-8,13,15H,5H2,1-4H3;5-7,11H,4H2,1-3H3;3-7,16H,1-2H3;6-8H,4-5H2,1-3H3;5H,4H2,1-3H3 |
| InChIKey | ADWJIKFZHAEICR-UHFFFAOYSA-N |
| XLogP | 28.97 |
| TPSA | 104.03 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1683.84 |
| LogP ≤ 5 | 28.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole (CID 157083964) is 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole is C=C1Nc2cc(C)cc(C)c2C1C(C)C.CC(C)c1c[nH]c2ccc(C(F)(F)F)cc12.CC(C)n1ccc2ccc3ccccc3c21.CC(C)n1nc(C(C)(F)F)cc1C1CC1.CC(C)n1nc(C(F)F)c2c1C(C)(F)C1CC21.CCC(C)(C)C1CCCc2c1c(C(F)(F)F)nn2C(C)C.CCc1c(Br)c(C(F)(F)F)nn1C(C)C.
What is the InChIKey of 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole?
The InChIKey is ADWJIKFZHAEICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2.C15H15N.C14H19N.C12H15F3N2.C12H12F3N.C11H16F2N2.C9H12BrF3N2/c1-6-15(4,5)11-8-7-9-12-13(11)14(16(17,18)19)20-21(12)10(2)3;1-11(2)16-10-9-13-8-7-12-5-3-4-6-14(12)15(13)16;1-8(2)13-11(5)15-12-7-9(3)6-10(4)14(12)13;1-5(2)17-10-8(9(16-17)11(13)14)6-4-7(6)12(10,3)15;1-7(2)10-6-16-11-4-3-8(5-9(10)11)12(13,14)15;1-7(2)15-9(8-4-5-8)6-10(14-15)11(3,12)13;1-4-6-7(10)8(9(11,12)13)14-15(6)5(2)3/h10-11H,6-9H2,1-5H3;3-11H,1-2H3;6-8,13,15H,5H2,1-4H3;5-7,11H,4H2,1-3H3;3-7,16H,1-2H3;6-8H,4-5H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole?
4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole has a molecular weight of 1683.84 g/mol, XLogP of 28.97, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-cyclopropyl-3-(1,1-difluoroethyl)-1-propan-2-ylpyrazole;9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;4,6-dimethyl-2-methylidene-3-propan-2-yl-1,3-dihydroindole;4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-propan-2-ylbenzo[g]indole;3-propan-2-yl-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 157083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157083964 — identifiers, structure, computed properties (public domain)
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