1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H34F3N5O2 — CID 10165814

About 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10165814) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 10165814
• Molecular Formula: C29H34F3N5O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCN(c3ccccc3C)CC2)C1
• InChI: InChI=1S/C29H34F3N5O2/c1-20-5-3-4-6-26(20)35-15-13-34(14-16-35)17-24(39)18-37-27-11-12-36(21(2)38)19-25(27)28(33-37)22-7-9-23(10-8-22)29(30,31)32/h3-10,24,39H,11-19H2,1-2H3
• InChIKey: JCFSDQRAAVBGPH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10165814) is 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCN(c3ccccc3C)CC2)C1.

What is the InChIKey of 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is JCFSDQRAAVBGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-20-5-3-4-6-26(20)35-15-13-34(14-16-35)17-24(39)18-37-27-11-12-36(21(2)38)19-25(27)28(33-37)22-7-9-23(10-8-22)29(30,31)32/h3-10,24,39H,11-19H2,1-2H3.

What are the key properties of 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 541.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10165814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).