1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C22H25F3N8O3 — CID 165392893

About 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392893) has the molecular formula C22H25F3N8O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165392893
• Molecular Formula: C22H25F3N8O3
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CCN(c2ncc(C3CC3)cn2)CC1
• InChI: InChI=1S/C22H25F3N8O3/c23-22(24,25)19-18-16(13-28-29-20(18)35)33(30-19)8-10-36-9-3-17(34)31-4-6-32(7-5-31)21-26-11-15(12-27-21)14-1-2-14/h11-14H,1-10H2,(H,29,35)
• InChIKey: UTEHKZPRKQRNMQ-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392893) is 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CCN(c2ncc(C3CC3)cn2)CC1.

What is the InChIKey of 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The InChIKey is UTEHKZPRKQRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O3/c23-22(24,25)19-18-16(13-28-29-20(18)35)33(30-19)8-10-36-9-3-17(34)31-4-6-32(7-5-31)21-26-11-15(12-27-21)14-1-2-14/h11-14H,1-10H2,(H,29,35).

What are the key properties of 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 506.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).