6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one

C25H28F3N5O2 — CID 122424216

About 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one

6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424216) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
• PubChem CID: 122424216
• Molecular Formula: C25H28F3N5O2
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.22
• IUPAC Name: 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
• SMILES: Cc1n[nH]c(C)c1Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(C(O)C(F)(F)F)c1
• InChI: InChI=1S/C25H28F3N5O2/c1-13(2)9-20-19-12-33(11-18-14(3)29-30-15(18)4)22(21(19)24(35)32(5)31-20)16-7-6-8-17(10-16)23(34)25(26,27)28/h6-8,10,12-13,23,34H,9,11H2,1-5H3,(H,29,30)
• InChIKey: GJYNLFLVZRKPLK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 88.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The IUPAC name of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one (CID 122424216) is 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one is Cc1n[nH]c(C)c1Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(C(O)C(F)(F)F)c1.

What is the InChIKey of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The InChIKey is GJYNLFLVZRKPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-13(2)9-20-19-12-33(11-18-14(3)29-30-15(18)4)22(21(19)24(35)32(5)31-20)16-7-6-8-17(10-16)23(34)25(26,27)28/h6-8,10,12-13,23,34H,9,11H2,1-5H3,(H,29,30).

What are the key properties of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 487.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).