4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride

C95H93Cl3F11N11O27 — CID 159776006

About 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride (PubChem CID 159776006) has the molecular formula C95H93Cl3F11N11O27 and a molecular weight of 2136.18 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride
• PubChem CID: 159776006
• Molecular Formula: C95H93Cl3F11N11O27
• Molecular Weight: 2136.18 g/mol
• Exact Mass: 2133.51
• IUPAC Name: 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride
• SMILES: COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1F.COC(=O)CC(=O)OC.COC(=O)Cc1ccc([N+](=O)[O-])cc1F.Cc1cc(CCC(=O)Cc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.O=[N+]([O-])c1ccc(CCO)c(F)c1.O=[N+]([O-])c1ccc(CCO)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.OCCc1ccc(NC(O)Oc2ccccc2)cc1F
• InChI: InChI=1S/C22H22ClFN2O2.C15H16FNO3.C11H9ClF3N3.C11H10FNO6.C9H8FNO4.2C8H8FNO3.C6H3F2NO2.C5H8O4.ClH/c1-15-11-20(26(25-15)19-4-2-3-18(23)14-19)7-8-21(28)12-16-5-6-17(9-10-27)22(24)13-16;16-14-10-12(7-6-11(14)8-9-18)17-15(19)20-13-4-2-1-3-5-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-18-10(14)9(11(15)19-2)7-4-3-6(13(16)17)5-8(7)12;1-15-9(12)4-6-2-3-7(11(13)14)5-8(6)10;2*9-8-5-7(10(12)13)2-1-6(8)3-4-11;7-5-2-1-4(9(10)11)3-6(5)8;1-8-4(6)3-5(7)9-2;/h2-6,11,13-14,27H,7-10,12H2,1H3;1-7,10,15,17-19H,8-9H2;1-5H,6,16H2;3-5,9H,1-2H3;2-3,5H,4H2,1H3;2*1-2,5,11H,3-4H2;1-3H;3H2,1-2H3;1H
• InChIKey: PSECCDAWMBYUEM-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 548.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.18
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride?

The IUPAC name of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride (CID 159776006) is 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride.

What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride?

The canonical SMILES for 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride is COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1F.COC(=O)CC(=O)OC.COC(=O)Cc1ccc([N+](=O)[O-])cc1F.Cc1cc(CCC(=O)Cc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.O=[N+]([O-])c1ccc(CCO)c(F)c1.O=[N+]([O-])c1ccc(CCO)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.OCCc1ccc(NC(O)Oc2ccccc2)cc1F.

What is the InChIKey of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride?

The InChIKey is PSECCDAWMBYUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2.C15H16FNO3.C11H9ClF3N3.C11H10FNO6.C9H8FNO4.2C8H8FNO3.C6H3F2NO2.C5H8O4.ClH/c1-15-11-20(26(25-15)19-4-2-3-18(23)14-19)7-8-21(28)12-16-5-6-17(9-10-27)22(24)13-16;16-14-10-12(7-6-11(14)8-9-18)17-15(19)20-13-4-2-1-3-5-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-18-10(14)9(11(15)19-2)7-4-3-6(13(16)17)5-8(7)12;1-15-9(12)4-6-2-3-7(11(13)14)5-8(6)10;2*9-8-5-7(10(12)13)2-1-6(8)3-4-11;7-5-2-1-4(9(10)11)3-6(5)8;1-8-4(6)3-5(7)9-2;/h2-6,11,13-14,27H,7-10,12H2,1H3;1-7,10,15,17-19H,8-9H2;1-5H,6,16H2;3-5,9H,1-2H3;2-3,5H,4H2,1H3;2*1-2,5,11H,3-4H2;1-3H;3H2,1-2H3;1H.

What are the key properties of 4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride?

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride has a molecular weight of 2136.18 g/mol, XLogP of 16.55, 32 rotatable bonds, 7 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-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl 2-(2-fluoro-4-nitrophenyl)propanedioate;dimethyl propanedioate;2-[2-fluoro-4-[[hydroxy(phenoxy)methyl]amino]phenyl]ethanol;bis(2-(2-fluoro-4-nitrophenyl)ethanol);methyl 2-(2-fluoro-4-nitrophenyl)acetate;hydrochloride is sourced from PubChem (CID 159776006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).