2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione
C108H90F6N18O9 — CID 162151613
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(-c2ccc(F)cc2)c(C2CC2)c1N.Cn1nc(-c2ccc(F)cc2)c(C2CC2)c1N1C(=O)c2ccccc2C1=O.Cn1nc(N)c(C2CC2)c1-c1ccc(F)cc1.Cn1nc(N2C(=O)c3ccccc3C2=O)c(C2CC2)c1-c1ccc(F)cc1.Nc1n[nH]c(-c2ccc(F)cc2)c1C1CC1.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccc(F)cc2)c1C1CC1
InChIInChI=1S/2C21H16FN3O2.C20H14FN3O2.2C13H14FN3.C12H12FN3.C8H4O3/c1-24-18(13-8-10-14(22)11-9-13)17(12-6-7-12)19(23-24)25-20(26)15-4-2-3-5-16(15)21(25)27;1-24-19(25-20(26)15-4-2-3-5-16(15)21(25)27)17(12-6-7-12)18(23-24)13-8-10-14(22)11-9-13;21-13-9-7-12(8-10-13)17-16(11-5-6-11)18(23-22-17)24-19(25)14-3-1-2-4-15(14)20(24)26;1-17-12(9-4-6-10(14)7-5-9)11(8-2-3-8)13(15)16-17;1-17-13(15)11(8-2-3-8)12(16-17)9-4-6-10(14)7-5-9;13-9-5-3-8(4-6-9)11-10(7-1-2-7)12(14)16-15-11;9-7-5-3-1-2-4-6(5)8(10)11-7/h2*2-5,8-12H,6-7H2,1H3;1-4,7-11H,5-6H2,(H,22,23);4-8H,2-3H2,1H3,(H2,15,16);4-8H,2-3,15H2,1H3;3-7H,1-2H2,(H3,14,15,16);1-4H
InChIKeyZLHAHQYIVJZLMJ-UHFFFAOYSA-N
MW1898.01 g/mol
LogP20.75
Rot. Bonds15
About 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione
2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 162151613) has the molecular formula C108H90F6N18O9 and a molecular weight of 1898.01 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione |
|---|---|
| PubChem CID | 162151613 |
| Molecular Formula | C108H90F6N18O9 |
| Molecular Weight | 1898.01 g/mol |
| Exact Mass | 1896.70 |
| IUPAC Name | 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione |
| SMILES | Cn1nc(-c2ccc(F)cc2)c(C2CC2)c1N.Cn1nc(-c2ccc(F)cc2)c(C2CC2)c1N1C(=O)c2ccccc2C1=O.Cn1nc(N)c(C2CC2)c1-c1ccc(F)cc1.Cn1nc(N2C(=O)c3ccccc3C2=O)c(C2CC2)c1-c1ccc(F)cc1.Nc1n[nH]c(-c2ccc(F)cc2)c1C1CC1.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccc(F)cc2)c1C1CC1 |
| InChI | InChI=1S/2C21H16FN3O2.C20H14FN3O2.2C13H14FN3.C12H12FN3.C8H4O3/c1-24-18(13-8-10-14(22)11-9-13)17(12-6-7-12)19(23-24)25-20(26)15-4-2-3-5-16(15)21(25)27;1-24-19(25-20(26)15-4-2-3-5-16(15)21(25)27)17(12-6-7-12)18(23-24)13-8-10-14(22)11-9-13;21-13-9-7-12(8-10-13)17-16(11-5-6-11)18(23-22-17)24-19(25)14-3-1-2-4-15(14)20(24)26;1-17-12(9-4-6-10(14)7-5-9)11(8-2-3-8)13(15)16-17;1-17-13(15)11(8-2-3-8)12(16-17)9-4-6-10(14)7-5-9;13-9-5-3-8(4-6-9)11-10(7-1-2-7)12(14)16-15-11;9-7-5-3-1-2-4-6(5)8(10)11-7/h2*2-5,8-12H,6-7H2,1H3;1-4,7-11H,5-6H2,(H,22,23);4-8H,2-3H2,1H3,(H2,15,16);4-8H,2-3,15H2,1H3;3-7H,1-2H2,(H3,14,15,16);1-4H |
| InChIKey | ZLHAHQYIVJZLMJ-UHFFFAOYSA-N |
| XLogP | 20.75 |
| TPSA | 362.21 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1898.01 |
| LogP ≤ 5 | 20.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione (CID 162151613) is 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione is Cn1nc(-c2ccc(F)cc2)c(C2CC2)c1N.Cn1nc(-c2ccc(F)cc2)c(C2CC2)c1N1C(=O)c2ccccc2C1=O.Cn1nc(N)c(C2CC2)c1-c1ccc(F)cc1.Cn1nc(N2C(=O)c3ccccc3C2=O)c(C2CC2)c1-c1ccc(F)cc1.Nc1n[nH]c(-c2ccc(F)cc2)c1C1CC1.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccc(F)cc2)c1C1CC1.
What is the InChIKey of 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is ZLHAHQYIVJZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16FN3O2.C20H14FN3O2.2C13H14FN3.C12H12FN3.C8H4O3/c1-24-18(13-8-10-14(22)11-9-13)17(12-6-7-12)19(23-24)25-20(26)15-4-2-3-5-16(15)21(25)27;1-24-19(25-20(26)15-4-2-3-5-16(15)21(25)27)17(12-6-7-12)18(23-24)13-8-10-14(22)11-9-13;21-13-9-7-12(8-10-13)17-16(11-5-6-11)18(23-22-17)24-19(25)14-3-1-2-4-15(14)20(24)26;1-17-12(9-4-6-10(14)7-5-9)11(8-2-3-8)13(15)16-17;1-17-13(15)11(8-2-3-8)12(16-17)9-4-6-10(14)7-5-9;13-9-5-3-8(4-6-9)11-10(7-1-2-7)12(14)16-15-11;9-7-5-3-1-2-4-6(5)8(10)11-7/h2*2-5,8-12H,6-7H2,1H3;1-4,7-11H,5-6H2,(H,22,23);4-8H,2-3H2,1H3,(H2,15,16);4-8H,2-3,15H2,1H3;3-7H,1-2H2,(H3,14,15,16);1-4H.
What are the key properties of 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione?
2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 1898.01 g/mol, XLogP of 20.75, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 162151613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162151613 — identifiers, structure, computed properties (public domain)
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