2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride

C104H110Cl3F3N12O32 — CID 159223838

About 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride

2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride (PubChem CID 159223838) has the molecular formula C104H110Cl3F3N12O32 and a molecular weight of 2203.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride
• PubChem CID: 159223838
• Molecular Formula: C104H110Cl3F3N12O32
• Molecular Weight: 2203.43 g/mol
• Exact Mass: 2200.64
• IUPAC Name: 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride
• SMILES: C=C(C(=O)OC)c1ccc([N+](=O)[O-])cc1.C=C(CO)c1ccc([N+](=O)[O-])cc1.COC(=O)Cc1ccc([N+](=O)[O-])cc1.Cc1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(C(O)(CO)CO)cc1.O=C(Nc1ccc(C(O)(CO)CO)cc1)Oc1ccccc1.O=C(O)Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(C(O)(CO)CO)cc1
• InChI: InChI=1S/C23H25ClN2O4.C16H17NO5.C11H9ClF3N3.C10H9NO4.C9H11NO5.C9H9NO4.C9H9NO3.C9H13NO3.C8H7NO4.ClH/c1-16-11-21(26(25-16)20-4-2-3-19(24)13-20)9-10-22(29)12-17-5-7-18(8-6-17)23(30,14-27)15-28;18-10-16(21,11-19)12-6-8-13(9-7-12)17-15(20)22-14-4-2-1-3-5-14;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(10(12)15-2)8-3-5-9(6-4-8)11(13)14;11-5-9(13,6-12)7-1-3-8(4-2-7)10(14)15;1-14-9(11)6-7-2-4-8(5-3-7)10(12)13;1-7(6-11)8-2-4-9(5-3-8)10(12)13;10-8-3-1-7(2-4-8)9(13,5-11)6-12;10-8(11)5-6-1-3-7(4-2-6)9(12)13;/h2-8,11,13,27-28,30H,9-10,12,14-15H2,1H3;1-9,18-19,21H,10-11H2,(H,17,20);1-5H,6,16H2;3-6H,1H2,2H3;1-4,11-13H,5-6H2;2-5H,6H2,1H3;2-5,11H,1,6H2;1-4,11-13H,5-6,10H2;1-4H,5H2,(H,10,11);1H
• InChIKey: CAGFKCINJSEHNY-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 711.67 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2203.43
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride?

The IUPAC name of 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride (CID 159223838) is 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride.

What is the SMILES notation for 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride?

The canonical SMILES for 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride is C=C(C(=O)OC)c1ccc([N+](=O)[O-])cc1.C=C(CO)c1ccc([N+](=O)[O-])cc1.COC(=O)Cc1ccc([N+](=O)[O-])cc1.Cc1cc(CCC(=O)Cc2ccc(C(O)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(C(O)(CO)CO)cc1.O=C(Nc1ccc(C(O)(CO)CO)cc1)Oc1ccccc1.O=C(O)Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(C(O)(CO)CO)cc1.

What is the InChIKey of 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride?

The InChIKey is CAGFKCINJSEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4.C16H17NO5.C11H9ClF3N3.C10H9NO4.C9H11NO5.C9H9NO4.C9H9NO3.C9H13NO3.C8H7NO4.ClH/c1-16-11-21(26(25-16)20-4-2-3-19(24)13-20)9-10-22(29)12-17-5-7-18(8-6-17)23(30,14-27)15-28;18-10-16(21,11-19)12-6-8-13(9-7-12)17-15(20)22-14-4-2-1-3-5-14;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(10(12)15-2)8-3-5-9(6-4-8)11(13)14;11-5-9(13,6-12)7-1-3-8(4-2-7)10(14)15;1-14-9(11)6-7-2-4-8(5-3-7)10(12)13;1-7(6-11)8-2-4-9(5-3-8)10(12)13;10-8-3-1-7(2-4-8)9(13,5-11)6-12;10-8(11)5-6-1-3-7(4-2-6)9(12)13;/h2-8,11,13,27-28,30H,9-10,12,14-15H2,1H3;1-9,18-19,21H,10-11H2,(H,17,20);1-5H,6,16H2;3-6H,1H2,2H3;1-4,11-13H,5-6H2;2-5H,6H2,1H3;2-5,11H,1,6H2;1-4,11-13H,5-6,10H2;1-4H,5H2,(H,10,11);1H.

What are the key properties of 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride?

2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride has a molecular weight of 2203.43 g/mol, XLogP of 12.77, 35 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)propane-1,2,3-triol;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;methyl 2-(4-nitrophenyl)acetate;methyl 2-(4-nitrophenyl)prop-2-enoate;2-(4-nitrophenyl)acetic acid;2-(4-nitrophenyl)propane-1,2,3-triol;2-(4-nitrophenyl)prop-2-en-1-ol;phenyl N-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 159223838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).