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

C17H16N4O2 — CID 82273269

IUPAC2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)c(C)[nH]n2c(=O)c1CCOc1ccccc1
InChIInChI=1S/C17H16N4O2/c1-11-14(8-9-23-13-6-4-3-5-7-13)17(22)21-16(19-11)15(10-18)12(2)20-21/h3-7,20H,8-9H2,1-2H3
InChIKeyVDNUWOLOADYTSS-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.13
Rot. Bonds4

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

2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 82273269) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID82273269
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)c(C)[nH]n2c(=O)c1CCOc1ccccc1
InChIInChI=1S/C17H16N4O2/c1-11-14(8-9-23-13-6-4-3-5-7-13)17(22)21-16(19-11)15(10-18)12(2)20-21/h3-7,20H,8-9H2,1-2H3
InChIKeyVDNUWOLOADYTSS-UHFFFAOYSA-N
XLogP2.13
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 82273269) is 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1nc2c(C#N)c(C)[nH]n2c(=O)c1CCOc1ccccc1.
What is the InChIKey of 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is VDNUWOLOADYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-14(8-9-23-13-6-4-3-5-7-13)17(22)21-16(19-11)15(10-18)12(2)20-21/h3-7,20H,8-9H2,1-2H3.
What are the key properties of 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-oxo-6-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 82273269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).