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

C24H24F3N5O3 — CID 155884063

IUPAC5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(CN(C)C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C24H24F3N5O3/c1-31(2)12-14-18(22-29-19-15(34-3)10-7-11-16(19)35-22)23(33)32-21(28-14)17(13-8-5-4-6-9-13)20(30-32)24(25,26)27/h4-11,17,20-21,28,30H,12H2,1-3H3
InChIKeyVQSMUXAWFXMTCZ-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.10
Rot. Bonds5

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

5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884063) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884063
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(CN(C)C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C24H24F3N5O3/c1-31(2)12-14-18(22-29-19-15(34-3)10-7-11-16(19)35-22)23(33)32-21(28-14)17(13-8-5-4-6-9-13)20(30-32)24(25,26)27/h4-11,17,20-21,28,30H,12H2,1-3H3
InChIKeyVQSMUXAWFXMTCZ-UHFFFAOYSA-N
XLogP3.10
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884063) is 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(C3=C(CN(C)C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.
What is the InChIKey of 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VQSMUXAWFXMTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-31(2)12-14-18(22-29-19-15(34-3)10-7-11-16(19)35-22)23(33)32-21(28-14)17(13-8-5-4-6-9-13)20(30-32)24(25,26)27/h4-11,17,20-21,28,30H,12H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 487.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).