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

C21H21F3N4O3 — CID 155884007

IUPAC6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(o2)CCCC3O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H21F3N4O3/c1-10-14(19-26-16-12(29)8-5-9-13(16)31-19)20(30)28-18(25-10)15(11-6-3-2-4-7-11)17(27-28)21(22,23)24/h2-4,6-7,12,15,17-18,25,27,29H,5,8-9H2,1H3
InChIKeyPSHQNZYIGMLWLX-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.77
Rot. Bonds2

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

6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884007) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884007
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(o2)CCCC3O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H21F3N4O3/c1-10-14(19-26-16-12(29)8-5-9-13(16)31-19)20(30)28-18(25-10)15(11-6-3-2-4-7-11)17(27-28)21(22,23)24/h2-4,6-7,12,15,17-18,25,27,29H,5,8-9H2,1H3
InChIKeyPSHQNZYIGMLWLX-UHFFFAOYSA-N
XLogP2.77
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884007) is 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc3c(o2)CCCC3O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PSHQNZYIGMLWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-10-14(19-26-16-12(29)8-5-9-13(16)31-19)20(30)28-18(25-10)15(11-6-3-2-4-7-11)17(27-28)21(22,23)24/h2-4,6-7,12,15,17-18,25,27,29H,5,8-9H2,1H3.
What are the key properties of 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 434.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).