1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

C26H29N7O2 — CID 70871481

About 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one

1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (PubChem CID 70871481) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
• PubChem CID: 70871481
• Molecular Formula: C26H29N7O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.24
• IUPAC Name: 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
• SMILES: CCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCC5CCNCC5)cn4)c3)n2)cn1
• InChI: InChI=1S/C26H29N7O2/c1-2-32-17-22(14-30-32)33-11-8-25(34)24(31-33)13-20-4-3-5-21(12-20)26-28-15-23(16-29-26)35-18-19-6-9-27-10-7-19/h3-5,8,11-12,14-17,19,27H,2,6-7,9-10,13,18H2,1H3
• InChIKey: TWOGWXFHSAAVPL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?

The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one (CID 70871481) is 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one.

What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?

The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is CCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(OCC5CCNCC5)cn4)c3)n2)cn1.

What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?

The InChIKey is TWOGWXFHSAAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-2-32-17-22(14-30-32)33-11-8-25(34)24(31-33)13-20-4-3-5-21(12-20)26-28-15-23(16-29-26)35-18-19-6-9-27-10-7-19/h3-5,8,11-12,14-17,19,27H,2,6-7,9-10,13,18H2,1H3.

What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one?

1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one has a molecular weight of 471.57 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 70871481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).