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

C22H19F3N4O3 — CID 155883980

IUPAC6-(7-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2nc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)oc12
InChIInChI=1S/C22H19F3N4O3/c1-11-15(20-27-13-9-6-10-14(31-2)17(13)32-20)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-10,16,18-19,26,28H,1-2H3
InChIKeyWRVWTHYBURCRBX-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.56
Rot. Bonds3

About 6-(7-methoxy-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-(7-methoxy-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 155883980) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 6-(7-methoxy-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-(7-methoxy-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 CID155883980
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name6-(7-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2nc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)oc12
InChIInChI=1S/C22H19F3N4O3/c1-11-15(20-27-13-9-6-10-14(31-2)17(13)32-20)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-10,16,18-19,26,28H,1-2H3
InChIKeyWRVWTHYBURCRBX-UHFFFAOYSA-N
XLogP3.56
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 155883972
CID 155883972
CID 155883994
CID 155883994
CID 155883995
CID 155883995
CID 155883996
CID 155883996
CID 155884000
CID 155884000
CID 155884001
CID 155884001
CID 155884002
CID 155884002
CID 155884005
CID 155884005
CID 155884008
CID 155884008
CID 155884010
CID 155884010
CID 155884011
CID 155884011
CID 155884015
CID 155884015

Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxy-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-(7-methoxy-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 155883980) is 6-(7-methoxy-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-(7-methoxy-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-(7-methoxy-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 COc1cccc2nc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)oc12.
What is the InChIKey of 6-(7-methoxy-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 WRVWTHYBURCRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-11-15(20-27-13-9-6-10-14(31-2)17(13)32-20)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-10,16,18-19,26,28H,1-2H3.
What are the key properties of 6-(7-methoxy-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-(7-methoxy-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 444.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methoxy-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 155883980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).