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

C21H19F3N4O3 — CID 155883990

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCC1=C(c2nc3c(o2)CCCC3=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H19F3N4O3/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/h2-4,6-7,15,17-18,25,27H,5,8-9H2,1H3
InChIKeyNBEIHYQRMIWGSN-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.92
Rot. Bonds2

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

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 155883990) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID155883990
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCC1=C(c2nc3c(o2)CCCC3=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H19F3N4O3/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/h2-4,6-7,15,17-18,25,27H,5,8-9H2,1H3
InChIKeyNBEIHYQRMIWGSN-UHFFFAOYSA-N
XLogP2.92
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 155883990) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one is CC1=C(c2nc3c(o2)CCCC3=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is NBEIHYQRMIWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/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/h2-4,6-7,15,17-18,25,27H,5,8-9H2,1H3.
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 432.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 155883990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).