3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one

C21H25F2N3O2 — CID 166618342

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 166618342) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 166618342
• Molecular Formula: C21H25F2N3O2
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.19
• IUPAC Name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
• SMILES: CC(=O)c1c(C)nn(CCC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)c1C
• InChI: InChI=1S/C21H25F2N3O2/c1-13-21(15(3)27)14(2)26(24-13)7-5-20(28)25-6-4-16(12-25)8-17-9-18(22)11-19(23)10-17/h9-11,16H,4-8,12H2,1-3H3
• InChIKey: IUVRXXIPBHRCAX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one (CID 166618342) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one is CC(=O)c1c(C)nn(CCC(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)c1C.

What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is IUVRXXIPBHRCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-13-21(15(3)27)14(2)26(24-13)7-5-20(28)25-6-4-16(12-25)8-17-9-18(22)11-19(23)10-17/h9-11,16H,4-8,12H2,1-3H3.

What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 389.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 166618342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).