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

C22H14FN5O3 — CID 138557240

IUPAC3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOc1cccc2oc(-c3c(C)nc4c(-c5cccc(F)c5)c(C#N)[nH]n4c3=O)nc12
InChIInChI=1S/C22H14FN5O3/c1-11-17(21-26-19-15(30-2)7-4-8-16(19)31-21)22(29)28-20(25-11)18(14(10-24)27-28)12-5-3-6-13(23)9-12/h3-9,27H,1-2H3
InChIKeyQHSWVQOGDRRXMZ-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.83
Rot. Bonds3

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

3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (PubChem CID 138557240) has the molecular formula C22H14FN5O3 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
PubChem CID138557240
Molecular FormulaC22H14FN5O3
Molecular Weight415.38 g/mol
Exact Mass415.11
IUPAC Name3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOc1cccc2oc(-c3c(C)nc4c(-c5cccc(F)c5)c(C#N)[nH]n4c3=O)nc12
InChIInChI=1S/C22H14FN5O3/c1-11-17(21-26-19-15(30-2)7-4-8-16(19)31-21)22(29)28-20(25-11)18(14(10-24)27-28)12-5-3-6-13(23)9-12/h3-9,27H,1-2H3
InChIKeyQHSWVQOGDRRXMZ-UHFFFAOYSA-N
XLogP3.83
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 158958933
6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138557486
6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 159769981
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
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-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-benzoxazole-4-carbonitrile
CID 138557516
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-dimethyl-6-(4-methyl-1,3-benzoxazol-2-yl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 160934701
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
2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 157245171
[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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The IUPAC name of 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) is 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is COc1cccc2oc(-c3c(C)nc4c(-c5cccc(F)c5)c(C#N)[nH]n4c3=O)nc12.
What is the InChIKey of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The InChIKey is QHSWVQOGDRRXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O3/c1-11-17(21-26-19-15(30-2)7-4-8-16(19)31-21)22(29)28-20(25-11)18(14(10-24)27-28)12-5-3-6-13(23)9-12/h3-9,27H,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile has a molecular weight of 415.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is sourced from PubChem (CID 138557240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).