2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile

C22H12F3N5O2 — CID 138557516

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(C#N)cccc2o1
InChIInChI=1S/C22H12F3N5O2/c1-11-15(20-28-17-13(10-26)8-5-9-14(17)32-20)21(31)30-19(27-11)16(12-6-3-2-4-7-12)18(29-30)22(23,24)25/h2-9,29H,1H3
InChIKeyJBDZXPHHYLCDOQ-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.70
Rot. Bonds2

About 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile (PubChem CID 138557516) has the molecular formula C22H12F3N5O2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile
PubChem CID138557516
Molecular FormulaC22H12F3N5O2
Molecular Weight435.37 g/mol
Exact Mass435.09
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(C#N)cccc2o1
InChIInChI=1S/C22H12F3N5O2/c1-11-15(20-28-17-13(10-26)8-5-9-14(17)32-20)21(31)30-19(27-11)16(12-6-3-2-4-7-12)18(29-30)22(23,24)25/h2-9,29H,1H3
InChIKeyJBDZXPHHYLCDOQ-UHFFFAOYSA-N
XLogP4.70
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557645
[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
CID 138557231
2,5-dimethyl-6-(4-methyl-1,3-benzoxazol-2-yl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 160934701
6-(7-methoxy-[1,3]oxazolo[5,4-c]pyridin-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557302
2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-5H-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 158351709
6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138557486
ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 138557323
6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138573089
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
5-methyl-3-phenyl-6-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557518
5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138573083
6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 159769981

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile (CID 138557516) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(C#N)cccc2o1.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile?
The InChIKey is JBDZXPHHYLCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N5O2/c1-11-15(20-28-17-13(10-26)8-5-9-14(17)32-20)21(31)30-19(27-11)16(12-6-3-2-4-7-12)18(29-30)22(23,24)25/h2-9,29H,1H3.
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile has a molecular weight of 435.37 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 138557516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).