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

C22H23F3N4O3 — CID 155884003

IUPAC6-(4-methoxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOC1CCCc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc21
InChIInChI=1S/C22H23F3N4O3/c1-11-15(20-27-17-13(31-2)9-6-10-14(17)32-20)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-5,7-8,13,16,18-19,26,28H,6,9-10H2,1-2H3
InChIKeyCMTBZFBCXJMKBO-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.42
Rot. Bonds3

About 6-(4-methoxy-4,5,6,7-tetrahydro-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-(4-methoxy-4,5,6,7-tetrahydro-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 155884003) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-(4-methoxy-4,5,6,7-tetrahydro-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-(4-methoxy-4,5,6,7-tetrahydro-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 CID155884003
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name6-(4-methoxy-4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOC1CCCc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc21
InChIInChI=1S/C22H23F3N4O3/c1-11-15(20-27-17-13(31-2)9-6-10-14(17)32-20)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-5,7-8,13,16,18-19,26,28H,6,9-10H2,1-2H3
InChIKeyCMTBZFBCXJMKBO-UHFFFAOYSA-N
XLogP3.42
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-methoxy-4,5,6,7-tetrahydro-1,3-benzoxazol-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-(4-methoxy-4,5,6,7-tetrahydro-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-(4-methoxy-4,5,6,7-tetrahydro-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 155884003) is 6-(4-methoxy-4,5,6,7-tetrahydro-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-(4-methoxy-4,5,6,7-tetrahydro-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-(4-methoxy-4,5,6,7-tetrahydro-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 COC1CCCc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc21.
What is the InChIKey of 6-(4-methoxy-4,5,6,7-tetrahydro-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 CMTBZFBCXJMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-11-15(20-27-17-13(31-2)9-6-10-14(17)32-20)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-5,7-8,13,16,18-19,26,28H,6,9-10H2,1-2H3.
What are the key properties of 6-(4-methoxy-4,5,6,7-tetrahydro-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-(4-methoxy-4,5,6,7-tetrahydro-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 448.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-4,5,6,7-tetrahydro-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 155884003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).