4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate

C118H123Cl3F8N12O25 — CID 159236217

About 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate (PubChem CID 159236217) has the molecular formula C118H123Cl3F8N12O25 and a molecular weight of 2367.68 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate.

Molecular Properties

• Compound Name: 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate
• PubChem CID: 159236217
• Molecular Formula: C118H123Cl3F8N12O25
• Molecular Weight: 2367.68 g/mol
• Exact Mass: 2364.77
• IUPAC Name: 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate
• SMILES: C=Cc1ccc([N+](=O)[O-])cc1F.CC(=O)Cc1ccc(C2COC(C)(C)O2)c(F)c1.CC1(C)OCC(c2ccc(N)cc2F)O1.CC1(C)OCC(c2ccc([N+](=O)[O-])cc2F)O1.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cc1cc(CCC(=O)Cc2ccc(C(O)CO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)Cc2ccc(C3COC(C)(C)O3)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=[N+]([O-])c1ccc(C(O)CO)c(F)c1
• InChI: InChI=1S/C25H26ClFN2O3.C22H22ClFN2O3.C14H17FO3.C11H12ClN3.C11H12FNO4.C11H14FNO2.C8H6FNO4.C8H8FNO4.C8H6FNO2/c1-16-11-20(29(28-16)19-6-4-5-18(26)14-19)8-9-21(30)12-17-7-10-22(23(27)13-17)24-15-31-25(2,3)32-24;1-14-9-18(26(25-14)17-4-2-3-16(23)12-17)6-7-19(28)10-15-5-8-20(21(24)11-15)22(29)13-27;1-9(16)6-10-4-5-11(12(15)7-10)13-8-17-14(2,3)18-13;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-11(2)16-6-10(17-11)8-4-3-7(13(14)15)5-9(8)12;1-11(2)14-6-10(15-11)8-4-3-7(13)5-9(8)12;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;9-7-3-5(10(13)14)1-2-6(7)8(12)4-11;1-2-6-3-4-7(10(11)12)5-8(6)9/h4-7,10-11,13-14,24H,8-9,12,15H2,1-3H3;2-5,8-9,11-12,22,27,29H,6-7,10,13H2,1H3;4-5,7,13H,6,8H2,1-3H3;2-6H,7,13H2,1H3;3-5,10H,6H2,1-2H3;3-5,10H,6,13H2,1-2H3;2-4H,1H3;1-3,8,11-12H,4H2;2-5H,1H2
• InChIKey: KTMRYZSWEGPIAL-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 510.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.68
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate?

The IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate (CID 159236217) is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate.

What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate?

The canonical SMILES for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate is C=Cc1ccc([N+](=O)[O-])cc1F.CC(=O)Cc1ccc(C2COC(C)(C)O2)c(F)c1.CC1(C)OCC(c2ccc(N)cc2F)O1.CC1(C)OCC(c2ccc([N+](=O)[O-])cc2F)O1.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cc1cc(CCC(=O)Cc2ccc(C(O)CO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)Cc2ccc(C3COC(C)(C)O3)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=[N+]([O-])c1ccc(C(O)CO)c(F)c1.

What is the InChIKey of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate?

The InChIKey is KTMRYZSWEGPIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3.C22H22ClFN2O3.C14H17FO3.C11H12ClN3.C11H12FNO4.C11H14FNO2.C8H6FNO4.C8H8FNO4.C8H6FNO2/c1-16-11-20(29(28-16)19-6-4-5-18(26)14-19)8-9-21(30)12-17-7-10-22(23(27)13-17)24-15-31-25(2,3)32-24;1-14-9-18(26(25-14)17-4-2-3-16(23)12-17)6-7-19(28)10-15-5-8-20(21(24)11-15)22(29)13-27;1-9(16)6-10-4-5-11(12(15)7-10)13-8-17-14(2,3)18-13;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-11(2)16-6-10(17-11)8-4-3-7(13(14)15)5-9(8)12;1-11(2)14-6-10(15-11)8-4-3-7(13)5-9(8)12;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;9-7-3-5(10(13)14)1-2-6(7)8(12)4-11;1-2-6-3-4-7(10(11)12)5-8(6)9/h4-7,10-11,13-14,24H,8-9,12,15H2,1-3H3;2-5,8-9,11-12,22,27,29H,6-7,10,13H2,1H3;4-5,7,13H,6,8H2,1-3H3;2-6H,7,13H2,1H3;3-5,10H,6H2,1-2H3;3-5,10H,6,13H2,1-2H3;2-4H,1H3;1-3,8,11-12H,4H2;2-5H,1H2.

What are the key properties of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate?

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate has a molecular weight of 2367.68 g/mol, XLogP of 23.81, 30 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]butan-2-one;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluoroaniline;1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-fluorophenyl]propan-2-one;1-ethenyl-2-fluoro-4-nitrobenzene;4-(2-fluoro-4-nitrophenyl)-2,2-dimethyl-1,3-dioxolane;1-(2-fluoro-4-nitrophenyl)ethane-1,2-diol;methyl 2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 159236217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).