6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile

C22H12F3N5O3 — CID 138557486

IUPAC6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOc1cccc2oc(-c3c(C(F)(F)F)nc4c(-c5ccccc5)c(C#N)[nH]n4c3=O)nc12
InChIInChI=1S/C22H12F3N5O3/c1-32-13-8-5-9-14-17(13)27-20(33-14)16-18(22(23,24)25)28-19-15(11-6-3-2-4-7-11)12(10-26)29-30(19)21(16)31/h2-9,29H,1H3
InChIKeyLPWOKLVITKADEV-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.40
Rot. Bonds3

About 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile

6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (PubChem CID 138557486) has the molecular formula C22H12F3N5O3 and a molecular weight of 451.36 g/mol. Its IUPAC name is 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
PubChem CID138557486
Molecular FormulaC22H12F3N5O3
Molecular Weight451.36 g/mol
Exact Mass451.09
IUPAC Name6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOc1cccc2oc(-c3c(C(F)(F)F)nc4c(-c5ccccc5)c(C#N)[nH]n4c3=O)nc12
InChIInChI=1S/C22H12F3N5O3/c1-32-13-8-5-9-14-17(13)27-20(33-14)16-18(22(23,24)25)28-19-15(11-6-3-2-4-7-11)12(10-26)29-30(19)21(16)31/h2-9,29H,1H3
InChIKeyLPWOKLVITKADEV-UHFFFAOYSA-N
XLogP4.40
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138557623
3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138557240
5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138472718
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
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
5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557645
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-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile
CID 138557516
6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 159769981
3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 158958933
[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
5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557556

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (CID 138557486) is 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is COc1cccc2oc(-c3c(C(F)(F)F)nc4c(-c5ccccc5)c(C#N)[nH]n4c3=O)nc12.
What is the InChIKey of 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The InChIKey is LPWOKLVITKADEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N5O3/c1-32-13-8-5-9-14-17(13)27-20(33-14)16-18(22(23,24)25)28-19-15(11-6-3-2-4-7-11)12(10-26)29-30(19)21(16)31/h2-9,29H,1H3.
What are the key properties of 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile has a molecular weight of 451.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is sourced from PubChem (CID 138557486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).