6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H12N6O — CID 90442356

IUPAC6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1c(Cc2cncnc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C14H12N6O/c1-2-11-12(3-9-5-16-8-17-6-9)19-13-10(4-15)7-18-20(13)14(11)21/h5-8,18H,2-3H2,1H3
InChIKeyWIWAQLABVWWLIY-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.84
Rot. Bonds3

About 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90442356) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90442356
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1c(Cc2cncnc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C14H12N6O/c1-2-11-12(3-9-5-16-8-17-6-9)19-13-10(4-15)7-18-20(13)14(11)21/h5-8,18H,2-3H2,1H3
InChIKeyWIWAQLABVWWLIY-UHFFFAOYSA-N
XLogP0.84
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90442356) is 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCc1c(Cc2cncnc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is WIWAQLABVWWLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-2-11-12(3-9-5-16-8-17-6-9)19-13-10(4-15)7-18-20(13)14(11)21/h5-8,18H,2-3H2,1H3.
What are the key properties of 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-oxo-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90442356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).