2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C23H20F3N5O3 — CID 123751600

About 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 123751600) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• PubChem CID: 123751600
• Molecular Formula: C23H20F3N5O3
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.15
• IUPAC Name: 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• SMILES: COc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccnc(C)c3)nc2C1
• InChI: InChI=1S/C23H20F3N5O3/c1-13-8-17(6-7-28-13)31-11-16-10-30(12-18(16)29-31)22(32)20-19(34-14(2)23(24,25)26)5-4-15(9-27)21(20)33-3/h4-8,11,14H,10,12H2,1-3H3
• InChIKey: HHJOIRRKPKIHSQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The IUPAC name of 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 123751600) is 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

What is the SMILES notation for 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The canonical SMILES for 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccnc(C)c3)nc2C1.

What is the InChIKey of 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The InChIKey is HHJOIRRKPKIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-13-8-17(6-7-28-13)31-11-16-10-30(12-18(16)29-31)22(32)20-19(34-14(2)23(24,25)26)5-4-15(9-27)21(20)33-3/h4-8,11,14H,10,12H2,1-3H3.

What are the key properties of 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 471.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 123751600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).