6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H14N4O — CID 754782

IUPAC6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)c(C)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C16H14N4O/c1-10-13(8-12-6-4-3-5-7-12)16(21)20-15(18-10)14(9-17)11(2)19-20/h3-7,19H,8H2,1-2H3
InChIKeyZJBLDVUOUOEODE-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.10
Rot. Bonds2

About 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 754782) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID754782
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)c(C)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C16H14N4O/c1-10-13(8-12-6-4-3-5-7-12)16(21)20-15(18-10)14(9-17)11(2)19-20/h3-7,19H,8H2,1-2H3
InChIKeyZJBLDVUOUOEODE-UHFFFAOYSA-N
XLogP2.10
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 754782) is 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1nc2c(C#N)c(C)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZJBLDVUOUOEODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-10-13(8-12-6-4-3-5-7-12)16(21)20-15(18-10)14(9-17)11(2)19-20/h3-7,19H,8H2,1-2H3.
What are the key properties of 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 754782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).