6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C25H21F3IN3O2 — CID 70796731

About 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 70796731) has the molecular formula C25H21F3IN3O2 and a molecular weight of 579.36 g/mol. Its IUPAC name is 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 70796731
• Molecular Formula: C25H21F3IN3O2
• Molecular Weight: 579.36 g/mol
• Exact Mass: 579.06
• IUPAC Name: 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• SMILES: CC1OC([C@](C)(Cc2ccccc2)c2c(I)cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)O1
• InChI: InChI=1S/C25H21F3IN3O2/c1-15-33-23(34-15)24(2,12-16-6-4-3-5-7-16)21-20(29)14-30-22-19(13-31-32(21)22)17-8-10-18(11-9-17)25(26,27)28/h3-11,13-15,23H,12H2,1-2H3/t15?,23?,24-/m1/s1
• InChIKey: MOCRERAHSIBJBK-OALSHYCUSA-N
• XLogP: 6.24
• TPSA: 48.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.36
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 70796731) is 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is CC1OC([C@](C)(Cc2ccccc2)c2c(I)cnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)O1.

What is the InChIKey of 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is MOCRERAHSIBJBK-OALSHYCUSA-N. The full InChI is InChI=1S/C25H21F3IN3O2/c1-15-33-23(34-15)24(2,12-16-6-4-3-5-7-16)21-20(29)14-30-22-19(13-31-32(21)22)17-8-10-18(11-9-17)25(26,27)28/h3-11,13-15,23H,12H2,1-2H3/t15?,23?,24-/m1/s1.

What are the key properties of 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 579.36 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 70796731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).