[4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C21H20F3N3O2S — CID 19483736

About [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

[4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 19483736) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
• PubChem CID: 19483736
• Molecular Formula: C21H20F3N3O2S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.12
• IUPAC Name: [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
• SMILES: Cc1ccc(OCc2csc(C(=O)N3CCC(C(F)(F)F)n4nccc43)c2)c(C)c1
• InChI: InChI=1S/C21H20F3N3O2S/c1-13-3-4-16(14(2)9-13)29-11-15-10-17(30-12-15)20(28)26-8-6-18(21(22,23)24)27-19(26)5-7-25-27/h3-5,7,9-10,12,18H,6,8,11H2,1-2H3
• InChIKey: XPXJCYHJUSDLME-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 19483736) is [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is Cc1ccc(OCc2csc(C(=O)N3CCC(C(F)(F)F)n4nccc43)c2)c(C)c1.

What is the InChIKey of [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

The InChIKey is XPXJCYHJUSDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-13-3-4-16(14(2)9-13)29-11-15-10-17(30-12-15)20(28)26-8-6-18(21(22,23)24)27-19(26)5-7-25-27/h3-5,7,9-10,12,18H,6,8,11H2,1-2H3.

What are the key properties of [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

[4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 435.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 19483736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).