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

C22H16F6N4O3 — CID 155884031

IUPAC6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C(F)(F)F)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C22H16F6N4O3/c1-34-11-8-5-9-12-15(11)29-19(35-12)14-16(21(23,24)25)30-18-13(10-6-3-2-4-7-10)17(22(26,27)28)31-32(18)20(14)33/h2-9,13,17-18,30-31H,1H3
InChIKeyBBDSQPDKGJCJDR-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.10
Rot. Bonds3

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

6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884031) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(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)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884031
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C(F)(F)F)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C22H16F6N4O3/c1-34-11-8-5-9-12-15(11)29-19(35-12)14-16(21(23,24)25)30-18-13(10-6-3-2-4-7-10)17(22(26,27)28)31-32(18)20(14)33/h2-9,13,17-18,30-31H,1H3
InChIKeyBBDSQPDKGJCJDR-UHFFFAOYSA-N
XLogP4.10
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(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)-3-phenyl-2,5-bis(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)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884031) is 6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(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)-3-phenyl-2,5-bis(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)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(C3=C(C(F)(F)F)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.
What is the InChIKey of 6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BBDSQPDKGJCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-34-11-8-5-9-12-15(11)29-19(35-12)14-16(21(23,24)25)30-18-13(10-6-3-2-4-7-10)17(22(26,27)28)31-32(18)20(14)33/h2-9,13,17-18,30-31H,1H3.
What are the key properties of 6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 498.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2,5-bis(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).