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

C22H23ClF3N5O2 — CID 90205604

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

(3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 90205604) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
• PubChem CID: 90205604
• Molecular Formula: C22H23ClF3N5O2
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.15
• IUPAC Name: (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
• SMILES: COc1cc(-n2ncc(N3CC[C@H](n4cc(C(F)(F)F)nc4C)C3=O)c2C(C)C)ccc1Cl
• InChI: InChI=1S/C22H23ClF3N5O2/c1-12(2)20-17(10-27-31(20)14-5-6-15(23)18(9-14)33-4)29-8-7-16(21(29)32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,16H,7-8H2,1-4H3/t16-/m0/s1
• InChIKey: FMMZVWUILMBPQK-INIZCTEOSA-N
• XLogP: 5.16
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 90205604) is (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

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

The canonical SMILES for (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is COc1cc(-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-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?

The InChIKey is FMMZVWUILMBPQK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-12(2)20-17(10-27-31(20)14-5-6-15(23)18(9-14)33-4)29-8-7-16(21(29)32)30-11-19(22(24,25)26)28-13(30)3/h5-6,9-12,16H,7-8H2,1-4H3/t16-/m0/s1.

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

(3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 481.91 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 90205604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).