cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone

C29H37FN4O3 — CID 142799492

About cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone

cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone (PubChem CID 142799492) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone
• PubChem CID: 142799492
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone
• SMILES: CN(C)CCOc1ccc(-c2ccc(N3N=CCC3CC3(O)CCN(C(=O)C4CC4)CC3)cc2)cc1F
• InChI: InChI=1S/C29H37FN4O3/c1-32(2)17-18-37-27-10-7-23(19-26(27)30)21-5-8-24(9-6-21)34-25(11-14-31-34)20-29(36)12-15-33(16-13-29)28(35)22-3-4-22/h5-10,14,19,22,25,36H,3-4,11-13,15-18,20H2,1-2H3
• InChIKey: RTLFPDVWMWAKKC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 68.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone (CID 142799492) is cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone is CN(C)CCOc1ccc(-c2ccc(N3N=CCC3CC3(O)CCN(C(=O)C4CC4)CC3)cc2)cc1F.

What is the InChIKey of cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone?

The InChIKey is RTLFPDVWMWAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-32(2)17-18-37-27-10-7-23(19-26(27)30)21-5-8-24(9-6-21)34-25(11-14-31-34)20-29(36)12-15-33(16-13-29)28(35)22-3-4-22/h5-10,14,19,22,25,36H,3-4,11-13,15-18,20H2,1-2H3.

What are the key properties of cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone?

cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 508.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[[2-[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 142799492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).