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

C21H18F3N7O3 — CID 155884288

IUPAC6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccnc(-c2nnc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)o2)n1
InChIInChI=1S/C21H18F3N7O3/c1-10-13(18-28-29-19(34-18)16-25-9-8-12(27-16)33-2)20(32)31-17(26-10)14(11-6-4-3-5-7-11)15(30-31)21(22,23)24/h3-9,14-15,17,26,30H,1-2H3
InChIKeyHGURZANTDFYHHR-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.26
Rot. Bonds4

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

6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884288) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884288
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccnc(-c2nnc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)o2)n1
InChIInChI=1S/C21H18F3N7O3/c1-10-13(18-28-29-19(34-18)16-25-9-8-12(27-16)33-2)20(32)31-17(26-10)14(11-6-4-3-5-7-11)15(30-31)21(22,23)24/h3-9,14-15,17,26,30H,1-2H3
InChIKeyHGURZANTDFYHHR-UHFFFAOYSA-N
XLogP2.26
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884288) is 6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccnc(-c2nnc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)o2)n1.
What is the InChIKey of 6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HGURZANTDFYHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-10-13(18-28-29-19(34-18)16-25-9-8-12(27-16)33-2)20(32)31-17(26-10)14(11-6-4-3-5-7-11)15(30-31)21(22,23)24/h3-9,14-15,17,26,30H,1-2H3.
What are the key properties of 6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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 473.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methoxypyrimidin-2-yl)-1,3,4-oxadiazol-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 155884288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).