3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine

C44H48Cl2F8N8O3 — CID 159727239

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (PubChem CID 159727239) has the molecular formula C44H48Cl2F8N8O3 and a molecular weight of 959.81 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.

Molecular Properties

• Compound Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
• PubChem CID: 159727239
• Molecular Formula: C44H48Cl2F8N8O3
• Molecular Weight: 959.81 g/mol
• Exact Mass: 958.31
• IUPAC Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
• SMILES: CC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1nc(C(F)(F)F)c(Cl)c1C.CCC(C(=O)O)n1cc(C(F)(F)F)c(Cl)c1C
• InChI: InChI=1S/C22H23ClF4N4O.C12H14FN3.C10H11ClF3NO2/c1-5-17(30-13(4)19(23)21(29-30)22(25,26)27)18(32)10-14-11-28-31(20(14)12(2)3)16-8-6-15(24)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-7(9(16)17)15-4-6(10(12,13)14)8(11)5(15)2/h6-9,11-12,17H,5,10H2,1-4H3;3-8H,14H2,1-2H3;4,7H,3H2,1-2H3,(H,16,17)
• InChIKey: NAUDMPCNOOMZSB-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.81
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?

The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (CID 159727239) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.

What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?

The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is CC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1nc(C(F)(F)F)c(Cl)c1C.CCC(C(=O)O)n1cc(C(F)(F)F)c(Cl)c1C.

What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?

The InChIKey is NAUDMPCNOOMZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O.C12H14FN3.C10H11ClF3NO2/c1-5-17(30-13(4)19(23)21(29-30)22(25,26)27)18(32)10-14-11-28-31(20(14)12(2)3)16-8-6-15(24)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-7(9(16)17)15-4-6(10(12,13)14)8(11)5(15)2/h6-9,11-12,17H,5,10H2,1-4H3;3-8H,14H2,1-2H3;4,7H,3H2,1-2H3,(H,16,17).

What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine has a molecular weight of 959.81 g/mol, XLogP of 12.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 159727239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).