(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one

C47H52Cl2F6N8O2 — CID 157237578

About (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one

(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one (PubChem CID 157237578) has the molecular formula C47H52Cl2F6N8O2 and a molecular weight of 945.88 g/mol. Its IUPAC name is (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one.

Molecular Properties

• Compound Name: (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one
• PubChem CID: 157237578
• Molecular Formula: C47H52Cl2F6N8O2
• Molecular Weight: 945.88 g/mol
• Exact Mass: 944.35
• IUPAC Name: (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one
• SMILES: CCC[C@@H](C(=O)Cc1cnn(-c2ccc(Cl)c(C)c2)c1C(C)C)n1cc(C(F)(F)F)cc1C.Cc1cc(-n2ncc(N3CC[C@H](n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl
• InChI: InChI=1S/C25H29ClF3N3O.C22H23ClF3N5O/c1-6-7-22(31-14-19(11-17(31)5)25(27,28)29)23(33)12-18-13-30-32(24(18)15(2)3)20-8-9-21(26)16(4)10-20;1-12(2)20-18(10-27-31(20)15-5-6-16(23)13(3)9-15)29-8-7-17(21(29)32)30-11-19(22(24,25)26)28-14(30)4/h8-11,13-15,22H,6-7,12H2,1-5H3;5-6,9-12,17H,7-8H2,1-4H3/t22-;17-/m00/s1
• InChIKey: AUUXUMAAWSYBEJ-CRMCKAOTSA-N
• XLogP: 12.70
• TPSA: 95.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.88
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one?

The IUPAC name of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one (CID 157237578) is (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one.

What is the SMILES notation for (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one?

The canonical SMILES for (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one is CCC[C@@H](C(=O)Cc1cnn(-c2ccc(Cl)c(C)c2)c1C(C)C)n1cc(C(F)(F)F)cc1C.Cc1cc(-n2ncc(N3CC[C@H](n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl.

What is the InChIKey of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one?

The InChIKey is AUUXUMAAWSYBEJ-CRMCKAOTSA-N. The full InChI is InChI=1S/C25H29ClF3N3O.C22H23ClF3N5O/c1-6-7-22(31-14-19(11-17(31)5)25(27,28)29)23(33)12-18-13-30-32(24(18)15(2)3)20-8-9-21(26)16(4)10-20;1-12(2)20-18(10-27-31(20)15-5-6-16(23)13(3)9-15)29-8-7-17(21(29)32)30-11-19(22(24,25)26)28-14(30)4/h8-11,13-15,22H,6-7,12H2,1-5H3;5-6,9-12,17H,7-8H2,1-4H3/t22-;17-/m00/s1.

What are the key properties of (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one?

(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one has a molecular weight of 945.88 g/mol, XLogP of 12.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)pyrrol-1-yl]hexan-2-one is sourced from PubChem (CID 157237578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).