[4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C20H18ClF3N4O3 — CID 19444187

About [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

[4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 19444187) has the molecular formula C20H18ClF3N4O3 and a molecular weight of 454.84 g/mol. Its IUPAC name is [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
• PubChem CID: 19444187
• Molecular Formula: C20H18ClF3N4O3
• Molecular Weight: 454.84 g/mol
• Exact Mass: 454.10
• IUPAC Name: [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
• SMILES: Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1noc(C)c1COc1cccc(Cl)c1
• InChI: InChI=1S/C20H18ClF3N4O3/c1-11-8-17-27(7-6-16(20(22,23)24)28(17)25-11)19(29)18-15(12(2)31-26-18)10-30-14-5-3-4-13(21)9-14/h3-5,8-9,16H,6-7,10H2,1-2H3
• InChIKey: VNJHTEHSQCYXSH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.84
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 19444187) is [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1noc(C)c1COc1cccc(Cl)c1.

What is the InChIKey of [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

The InChIKey is VNJHTEHSQCYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3/c1-11-8-17-27(7-6-16(20(22,23)24)28(17)25-11)19(29)18-15(12(2)31-26-18)10-30-14-5-3-4-13(21)9-14/h3-5,8-9,16H,6-7,10H2,1-2H3.

What are the key properties of [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?

[4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 454.84 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 19444187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).