2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate

C40H44Cl4F6N8O9 — CID 159956520

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate (PubChem CID 159956520) has the molecular formula C40H44Cl4F6N8O9 and a molecular weight of 1036.64 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate
• PubChem CID: 159956520
• Molecular Formula: C40H44Cl4F6N8O9
• Molecular Weight: 1036.64 g/mol
• Exact Mass: 1034.19
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate
• SMILES: COC(=O)c1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.COC(=O)c1cc(Cl)c(OC)cc1N1CCNCC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O
• InChI: InChI=1S/C20H21Cl2F3N4O4.C13H17ClN2O3.C7H6ClF3N2O2/c1-11-17(22)18(20(23,24)25)26-29(11)10-16(30)28-6-4-27(5-7-28)14-9-15(32-2)13(21)8-12(14)19(31)33-3;1-18-12-8-11(16-5-3-15-4-6-16)9(7-10(12)14)13(17)19-2;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h8-9H,4-7,10H2,1-3H3;7-8,15H,3-6H2,1-2H3;2H2,1H3,(H,14,15)
• InChIKey: OCUAHBMSIBVYQN-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 182.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate (CID 159956520) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate.

What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate?

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate is COC(=O)c1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.COC(=O)c1cc(Cl)c(OC)cc1N1CCNCC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.

What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate?

The InChIKey is OCUAHBMSIBVYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O4.C13H17ClN2O3.C7H6ClF3N2O2/c1-11-17(22)18(20(23,24)25)26-29(11)10-16(30)28-6-4-27(5-7-28)14-9-15(32-2)13(21)8-12(14)19(31)33-3;1-18-12-8-11(16-5-3-15-4-6-16)9(7-10(12)14)13(17)19-2;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h8-9H,4-7,10H2,1-3H3;7-8,15H,3-6H2,1-2H3;2H2,1H3,(H,14,15).

What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate?

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate has a molecular weight of 1036.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate is sourced from PubChem (CID 159956520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).