3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile

C16H14N4O — CID 35433291

IUPAC3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile
SMILESCc1cc(=O)n2nc(-c3ccccc3)cc2n1CCC#N
InChIInChI=1S/C16H14N4O/c1-12-10-16(21)20-15(19(12)9-5-8-17)11-14(18-20)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,9H2,1H3
InChIKeyBUQQHIRBEJHXEX-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.39
Rot. Bonds3

About 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile

3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile (PubChem CID 35433291) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile
PubChem CID35433291
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile
SMILESCc1cc(=O)n2nc(-c3ccccc3)cc2n1CCC#N
InChIInChI=1S/C16H14N4O/c1-12-10-16(21)20-15(19(12)9-5-8-17)11-14(18-20)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,9H2,1H3
InChIKeyBUQQHIRBEJHXEX-UHFFFAOYSA-N
XLogP2.39
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile?
The IUPAC name of 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile (CID 35433291) is 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile.
What is the SMILES notation for 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile?
The canonical SMILES for 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile is Cc1cc(=O)n2nc(-c3ccccc3)cc2n1CCC#N.
What is the InChIKey of 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile?
The InChIKey is BUQQHIRBEJHXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-12-10-16(21)20-15(19(12)9-5-8-17)11-14(18-20)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,9H2,1H3.
What are the key properties of 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile?
3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile has a molecular weight of 278.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile is sourced from PubChem (CID 35433291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).