[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride

C81H67Cl4F14N9O15 — CID 159720390

About [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride

[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride (PubChem CID 159720390) has the molecular formula C81H67Cl4F14N9O15 and a molecular weight of 1814.26 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride
• PubChem CID: 159720390
• Molecular Formula: C81H67Cl4F14N9O15
• Molecular Weight: 1814.26 g/mol
• Exact Mass: 1811.33
• IUPAC Name: [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(CC(=O)CCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.COC(=O)c1ccc(CC(C)=O)cc1F.COC(=O)c1ccc(N)cc1F.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C22H17ClF4N2O3.C21H15ClF4N2O3.C11H9ClF3N3.C11H11FO3.C8H6FNO4.C8H8FNO2.ClH/c1-32-21(31)18-8-5-13(10-19(18)24)9-17(30)7-6-16-12-20(22(25,26)27)28-29(16)15-4-2-3-14(23)11-15;22-13-2-1-3-14(10-13)28-15(11-19(27-28)21(24,25)26)5-6-16(29)8-12-4-7-17(20(30)31)18(23)9-12;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)5-8-3-4-9(10(12)6-8)11(14)15-2;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;1-12-8(11)6-3-2-5(10)4-7(6)9;/h2-5,8,10-12H,6-7,9H2,1H3;1-4,7,9-11H,5-6,8H2,(H,30,31);1-5H,6,16H2;3-4,6H,5H2,1-2H3;2-4H,1H3;2-4H,10H2,1H3;1H
• InChIKey: CVSOULJGFZMRJJ-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 342.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.26
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride?

The IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride (CID 159720390) is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride.

What is the SMILES notation for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride?

The canonical SMILES for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride is COC(=O)c1ccc(CC(=O)CCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.COC(=O)c1ccc(CC(C)=O)cc1F.COC(=O)c1ccc(N)cc1F.COC(=O)c1ccc([N+](=O)[O-])cc1F.Cl.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(C(=O)O)c(F)c1.

What is the InChIKey of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride?

The InChIKey is CVSOULJGFZMRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O3.C21H15ClF4N2O3.C11H9ClF3N3.C11H11FO3.C8H6FNO4.C8H8FNO2.ClH/c1-32-21(31)18-8-5-13(10-19(18)24)9-17(30)7-6-16-12-20(22(25,26)27)28-29(16)15-4-2-3-14(23)11-15;22-13-2-1-3-14(10-13)28-15(11-19(27-28)21(24,25)26)5-6-16(29)8-12-4-7-17(20(30)31)18(23)9-12;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)5-8-3-4-9(10(12)6-8)11(14)15-2;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;1-12-8(11)6-3-2-5(10)4-7(6)9;/h2-5,8,10-12H,6-7,9H2,1H3;1-4,7,9-11H,5-6,8H2,(H,30,31);1-5H,6,16H2;3-4,6H,5H2,1-2H3;2-4H,1H3;2-4H,10H2,1H3;1H.

What are the key properties of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride?

[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride has a molecular weight of 1814.26 g/mol, XLogP of 18.22, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzoate;methyl 2-fluoro-4-nitrobenzoate;methyl 2-fluoro-4-(2-oxopropyl)benzoate;hydrochloride is sourced from PubChem (CID 159720390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).