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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Related Compounds

CID 78426698
CID 78426698
CID 90442348
CID 90442348
CID 684434
CID 684434
CID 656272
CID 656272
CID 819041
CID 819041
CID 53338872
CID 53338872
CID 1447956
CID 1447956
CID 665720
CID 665720
CID 666499
CID 666499
CID 666835
CID 666835
CID 804700
CID 804700
CID 879019
CID 879019

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).