2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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

C41H44ClF8N9O3 — CID 161120305

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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 (PubChem CID 161120305) has the molecular formula C41H44ClF8N9O3 and a molecular weight of 898.30 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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
• PubChem CID: 161120305
• Molecular Formula: C41H44ClF8N9O3
• Molecular Weight: 898.30 g/mol
• Exact Mass: 897.31
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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
• SMILES: CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C
• InChI: InChI=1S/C21H22F4N4O.C12H14FN3.C8H8ClF3N2O2/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;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;4H,1-2H3,(H,15,16)
• InChIKey: UKWCFJDIVVMATH-UHFFFAOYSA-N
• XLogP: 10.26
• 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	898.30
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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 (CID 161120305) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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.

What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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?

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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 is CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.

What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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?

The InChIKey is UKWCFJDIVVMATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O.C12H14FN3.C8H8ClF3N2O2/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;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;4H,1-2H3,(H,15,16).

What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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?

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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 has a molecular weight of 898.30 g/mol, XLogP of 10.26, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-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 is sourced from PubChem (CID 161120305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).