1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

C22H20F3N3O2 — CID 157443084

About 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 157443084) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 157443084
• Molecular Formula: C22H20F3N3O2
• Molecular Weight: 415.42 g/mol
• Exact Mass: 415.15
• IUPAC Name: 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C(F)F)c3)C2=O)ccc1F
• InChI: InChI=1S/C22H20F3N3O2/c1-30-20-9-13(2-5-19(20)23)8-14-6-7-28(22(14)29)16-3-4-17(15-11-26-27-12-15)18(10-16)21(24)25/h2-5,9-12,14,21H,6-8H2,1H3,(H,26,27)
• InChIKey: BRXBPWXWUIXUBE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.42
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one (CID 157443084) is 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C(F)F)c3)C2=O)ccc1F.

What is the InChIKey of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

The InChIKey is BRXBPWXWUIXUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-30-20-9-13(2-5-19(20)23)8-14-6-7-28(22(14)29)16-3-4-17(15-11-26-27-12-15)18(10-16)21(24)25/h2-5,9-12,14,21H,6-8H2,1H3,(H,26,27).

What are the key properties of 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 415.42 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 157443084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).