1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid

C42H49F8N9O3 — CID 160747102

About 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid

1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid (PubChem CID 160747102) has the molecular formula C42H49F8N9O3 and a molecular weight of 879.90 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
• PubChem CID: 160747102
• Molecular Formula: C42H49F8N9O3
• Molecular Weight: 879.90 g/mol
• Exact Mass: 879.38
• IUPAC Name: 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
• SMILES: C.CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O
• InChI: InChI=1S/C21H22F4N4O.C12H14FN3.C8H9F3N2O2.CH4/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2;/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;3-4H,1-2H3,(H,14,15);1H4
• InChIKey: RWIFEVVPKWJITL-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 151.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.90
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

The IUPAC name of 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid (CID 160747102) is 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid.

What is the SMILES notation for 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

The canonical SMILES for 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid is C.CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O.

What is the InChIKey of 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

The InChIKey is RWIFEVVPKWJITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O.C12H14FN3.C8H9F3N2O2.CH4/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2;/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;3-4H,1-2H3,(H,14,15);1H4.

What are the key properties of 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid has a molecular weight of 879.90 g/mol, XLogP of 10.24, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid is sourced from PubChem (CID 160747102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).