2-(4-aminophenyl)propane-1,2,3-triol;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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

C104H107Cl3F6N12O32 — CID 161496302

About 2-(4-aminophenyl)propane-1,2,3-triol;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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 161496302) has the molecular formula C104H107Cl3F6N12O32 and a molecular weight of 2257.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)propane-1,2,3-triol;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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: 161496302
• Molecular Formula: C104H107Cl3F6N12O32
• Molecular Weight: 2257.40 g/mol
• Exact Mass: 2254.61
• IUPAC Name: 2-(4-aminophenyl)propane-1,2,3-triol;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(C(O)(CO)CO)cc1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(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/C23H22ClF3N2O4.C16H17NO5.C11H9ClF3N3.C10H9NO4.C9H11NO5.C9H9NO4.C9H9NO3.C9H13NO3.C8H7NO4.ClH/c24-17-2-1-3-18(11-17)29-19(12-21(28-29)23(25,26)27)8-9-20(32)10-15-4-6-16(7-5-15)22(33,13-30)14-31;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;/h1-7,11-12,30-31,33H,8-10,13-14H2;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: WQHPSWNKUMYNCR-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 711.67 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.40
LogP ≤ 5	13.48
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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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 161496302) is 2-(4-aminophenyl)propane-1,2,3-triol;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(C(O)(CO)CO)cc1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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 WQHPSWNKUMYNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4.C16H17NO5.C11H9ClF3N3.C10H9NO4.C9H11NO5.C9H9NO4.C9H9NO3.C9H13NO3.C8H7NO4.ClH/c24-17-2-1-3-18(11-17)29-19(12-21(28-29)23(25,26)27)8-9-20(32)10-15-4-6-16(7-5-15)22(33,13-30)14-31;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;/h1-7,11-12,30-31,33H,8-10,13-14H2;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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 2257.40 g/mol, XLogP of 13.48, 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;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one;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 161496302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).