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

C25H22F3N5O4 — CID 138557326

IUPAC5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(-c3c(OCCN(C)C)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12
InChIInChI=1S/C25H22F3N5O4/c1-32(2)12-13-36-22-18(23-29-19-15(35-3)10-7-11-16(19)37-23)24(34)33-21(30-22)17(14-8-5-4-6-9-14)20(31-33)25(26,27)28/h4-11,31H,12-13H2,1-3H3
InChIKeyPQKFLQZEZICSGX-UHFFFAOYSA-N
MW513.48 g/mol
LogP4.47
Rot. Bonds7

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

5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557326) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138557326
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Name5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(-c3c(OCCN(C)C)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12
InChIInChI=1S/C25H22F3N5O4/c1-32(2)12-13-36-22-18(23-29-19-15(35-3)10-7-11-16(19)37-23)24(34)33-21(30-22)17(14-8-5-4-6-9-14)20(31-33)25(26,27)28/h4-11,31H,12-13H2,1-3H3
InChIKeyPQKFLQZEZICSGX-UHFFFAOYSA-N
XLogP4.47
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557326) is 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(-c3c(OCCN(C)C)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PQKFLQZEZICSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-32(2)12-13-36-22-18(23-29-19-15(35-3)10-7-11-16(19)37-23)24(34)33-21(30-22)17(14-8-5-4-6-9-14)20(31-33)25(26,27)28/h4-11,31H,12-13H2,1-3H3.
What are the key properties of 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 513.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).