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

C21H18F3N5O3 — CID 155884080

IUPAC6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C)NC4C(c5ccccn5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C21H18F3N5O3/c1-10-14(19-27-16-12(31-2)7-5-8-13(16)32-19)20(30)29-18(26-10)15(11-6-3-4-9-25-11)17(28-29)21(22,23)24/h3-9,15,17-18,26,28H,1-2H3
InChIKeyFAABHPHKZCNNER-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.95
Rot. Bonds3

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

6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884080) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884080
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C)NC4C(c5ccccn5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C21H18F3N5O3/c1-10-14(19-27-16-12(31-2)7-5-8-13(16)32-19)20(30)29-18(26-10)15(11-6-3-4-9-25-11)17(28-29)21(22,23)24/h3-9,15,17-18,26,28H,1-2H3
InChIKeyFAABHPHKZCNNER-UHFFFAOYSA-N
XLogP2.95
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-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-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884080) is 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(C3=C(C)NC4C(c5ccccn5)C(C(F)(F)F)NN4C3=O)nc12.
What is the InChIKey of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FAABHPHKZCNNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-10-14(19-27-16-12(31-2)7-5-8-13(16)32-19)20(30)29-18(26-10)15(11-6-3-4-9-25-11)17(28-29)21(22,23)24/h3-9,15,17-18,26,28H,1-2H3.
What are the key properties of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 445.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).