2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride

C106H120Cl3F4N11O29 — CID 161069208

About 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride

2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride (PubChem CID 161069208) has the molecular formula C106H120Cl3F4N11O29 and a molecular weight of 2194.52 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride
• PubChem CID: 161069208
• Molecular Formula: C106H120Cl3F4N11O29
• Molecular Weight: 2194.52 g/mol
• Exact Mass: 2191.73
• IUPAC Name: 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride
• SMILES: CC(CO)(CO)c1ccc(N)cc1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1.CC(CO)(CO)c1ccc([N+](=O)[O-])cc1.COC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1.COC(=O)C(C)(C(C)=O)c1ccc([N+](=O)[O-])cc1.COC(=O)CC(=O)OC.Cc1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.O=[N+]([O-])c1ccc(F)cc1
• InChI: InChI=1S/C24H27ClN2O3.C17H19NO4.C12H13NO5.C11H9ClF3N3.C11H11NO5.C10H13NO4.C10H15NO2.C6H4FNO2.C5H8O4.ClH/c1-17-12-22(27(26-17)21-5-3-4-20(25)14-21)10-11-23(30)13-18-6-8-19(9-7-18)24(2,15-28)16-29;1-17(11-19,12-20)13-7-9-14(10-8-13)18-16(21)22-15-5-3-2-4-6-15;1-8(14)12(2,11(15)18-3)9-4-6-10(7-5-9)13(16)17;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)10(11(14)17-2)8-3-5-9(6-4-8)12(15)16;1-10(6-12,7-13)8-2-4-9(5-3-8)11(14)15;1-10(6-12,7-13)8-2-4-9(11)5-3-8;7-5-1-3-6(4-2-5)8(9)10;1-8-4(6)3-5(7)9-2;/h3-9,12,14,28-29H,10-11,13,15-16H2,1-2H3;2-10,19-20H,11-12H2,1H3,(H,18,21);4-7H,1-3H3;1-5H,6,16H2;3-6,10H,1-2H3;2-5,12-13H,6-7H2,1H3;2-5,12-13H,6-7,11H2,1H3;1-4H;3H2,1-2H3;1H
• InChIKey: PKUFJNQYWAYEGC-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 616.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.52
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride?

The IUPAC name of 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride (CID 161069208) is 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride.

What is the SMILES notation for 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride?

The canonical SMILES for 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride is CC(CO)(CO)c1ccc(N)cc1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1.CC(CO)(CO)c1ccc([N+](=O)[O-])cc1.COC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1.COC(=O)C(C)(C(C)=O)c1ccc([N+](=O)[O-])cc1.COC(=O)CC(=O)OC.Cc1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.O=[N+]([O-])c1ccc(F)cc1.

What is the InChIKey of 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride?

The InChIKey is PKUFJNQYWAYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3.C17H19NO4.C12H13NO5.C11H9ClF3N3.C11H11NO5.C10H13NO4.C10H15NO2.C6H4FNO2.C5H8O4.ClH/c1-17-12-22(27(26-17)21-5-3-4-20(25)14-21)10-11-23(30)13-18-6-8-19(9-7-18)24(2,15-28)16-29;1-17(11-19,12-20)13-7-9-14(10-8-13)18-16(21)22-15-5-3-2-4-6-15;1-8(14)12(2,11(15)18-3)9-4-6-10(7-5-9)13(16)17;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)10(11(14)17-2)8-3-5-9(6-4-8)12(15)16;1-10(6-12,7-13)8-2-4-9(5-3-8)11(14)15;1-10(6-12,7-13)8-2-4-9(11)5-3-8;7-5-1-3-6(4-2-5)8(9)10;1-8-4(6)3-5(7)9-2;/h3-9,12,14,28-29H,10-11,13,15-16H2,1-2H3;2-10,19-20H,11-12H2,1H3,(H,18,21);4-7H,1-3H3;1-5H,6,16H2;3-6,10H,1-2H3;2-5,12-13H,6-7H2,1H3;2-5,12-13H,6-7,11H2,1H3;1-4H;3H2,1-2H3;1H.

What are the key properties of 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride?

2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride has a molecular weight of 2194.52 g/mol, XLogP of 15.65, 34 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-2-methylpropane-1,3-diol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;dimethyl propanedioate;1-fluoro-4-nitrobenzene;methyl 2-methyl-2-(4-nitrophenyl)-3-oxobutanoate;methyl 2-(4-nitrophenyl)-3-oxobutanoate;2-methyl-2-(4-nitrophenyl)propane-1,3-diol;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 161069208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).