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

C22H17ClF3N5O2 — CID 123814122

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

2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 123814122) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• PubChem CID: 123814122
• Molecular Formula: C22H17ClF3N5O2
• Molecular Weight: 475.86 g/mol
• Exact Mass: 475.10
• IUPAC Name: 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• SMILES: Cc1cc(-n2ncc3c2CN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2Cl)C3)ccn1
• InChI: InChI=1S/C22H17ClF3N5O2/c1-12-7-16(5-6-28-12)31-17-11-30(10-15(17)9-29-31)21(32)19-18(33-13(2)22(24,25)26)4-3-14(8-27)20(19)23/h3-7,9,13H,10-11H2,1-2H3
• InChIKey: IUISRMQSXPSGSN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.86
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 123814122) is 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

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

The canonical SMILES for 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is Cc1cc(-n2ncc3c2CN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2Cl)C3)ccn1.

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

The InChIKey is IUISRMQSXPSGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-12-7-16(5-6-28-12)31-17-11-30(10-15(17)9-29-31)21(32)19-18(33-13(2)22(24,25)26)4-3-14(8-27)20(19)23/h3-7,9,13H,10-11H2,1-2H3.

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

2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 475.86 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 123814122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).