5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H21F3N4O2 — CID 155883973

About 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155883973) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 155883973
• Molecular Formula: C21H21F3N4O2
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.16
• IUPAC Name: 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C21H21F3N4O2/c1-11-15(19-26-13-9-5-6-10-14(13)30-19)20(29)28-18(25-11)16(12-7-3-2-4-8-12)17(27-28)21(22,23)24/h2-4,7-8,16-18,25,27H,5-6,9-10H2,1H3
• InChIKey: TTZAYMMNUOWHRX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155883973) is 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

What is the InChIKey of 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is TTZAYMMNUOWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-11-15(19-26-13-9-5-6-10-14(13)30-19)20(29)28-18(25-11)16(12-7-3-2-4-8-12)17(27-28)21(22,23)24/h2-4,7-8,16-18,25,27H,5-6,9-10H2,1H3.

What are the key properties of 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 418.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-phenyl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155883973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).