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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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).