(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol

C29H36ClN6O3+ — CID 159779556

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 159779556) has the molecular formula C29H36ClN6O3+ and a molecular weight of 552.10 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 159779556
• Molecular Formula: C29H36ClN6O3+
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.25
• IUPAC Name: (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4c(C)n(C)[n+](C)c4C3)n2)c1
• InChI: InChI=1S/C29H36ClN6O3/c1-8-9-20(37)15-38-21-10-11-24(30)22(12-21)28-31-27(26-17(3)33-39-19(26)5)16(2)29(32-28)36-13-23-18(4)34(6)35(7)25(23)14-36/h10-12,20,37H,8-9,13-15H2,1-7H3/q+1/t20-/m1/s1
• InChIKey: GZYROAGXOMMJIZ-HXUWFJFHSA-N
• XLogP: 4.91
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (CID 159779556) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4c(C)n(C)[n+](C)c4C3)n2)c1.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

The InChIKey is GZYROAGXOMMJIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36ClN6O3/c1-8-9-20(37)15-38-21-10-11-24(30)22(12-21)28-31-27(26-17(3)33-39-19(26)5)16(2)29(32-28)36-13-23-18(4)34(6)35(7)25(23)14-36/h10-12,20,37H,8-9,13-15H2,1-7H3/q+1/t20-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 552.10 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 159779556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).