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

C39H39Cl2F8N9O3 — CID 159832638

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (PubChem CID 159832638) has the molecular formula C39H39Cl2F8N9O3 and a molecular weight of 904.69 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
• PubChem CID: 159832638
• Molecular Formula: C39H39Cl2F8N9O3
• Molecular Weight: 904.69 g/mol
• Exact Mass: 903.24
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
• SMILES: CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O
• InChI: InChI=1S/C20H19ClF4N4O.C12H14FN3.C7H6ClF3N2O2/c1-11(2)18-13(9-26-29(18)15-6-4-14(22)5-7-15)8-16(30)10-28-12(3)17(21)19(27-28)20(23,24)25;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h4-7,9,11H,8,10H2,1-3H3;3-8H,14H2,1-2H3;2H2,1H3,(H,14,15)
• InChIKey: NNQQSWKMFBUKEY-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 151.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.69
LogP ≤ 5	9.79
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]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (CID 159832638) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.

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

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.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;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?

The InChIKey is NNQQSWKMFBUKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O.C12H14FN3.C7H6ClF3N2O2/c1-11(2)18-13(9-26-29(18)15-6-4-14(22)5-7-15)8-16(30)10-28-12(3)17(21)19(27-28)20(23,24)25;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h4-7,9,11H,8,10H2,1-3H3;3-8H,14H2,1-2H3;2H2,1H3,(H,14,15).

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine has a molecular weight of 904.69 g/mol, XLogP of 9.79, 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]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 159832638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).