7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H10N4O — CID 90420023

IUPAC7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC#CCc1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H10N4O/c1-2-6-13-14(11-7-4-3-5-8-11)19-15-12(9-17)10-18-20(15)16(13)21/h1,3-5,7-8,10,18H,6H2
InChIKeyDGWOFURIBLPTHS-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.74
Rot. Bonds2

About 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90420023) has the molecular formula C16H10N4O and a molecular weight of 274.28 g/mol. Its IUPAC name is 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90420023
Molecular FormulaC16H10N4O
Molecular Weight274.28 g/mol
Exact Mass274.09
IUPAC Name7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC#CCc1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H10N4O/c1-2-6-13-14(11-7-4-3-5-8-11)19-15-12(9-17)10-18-20(15)16(13)21/h1,3-5,7-8,10,18H,6H2
InChIKeyDGWOFURIBLPTHS-UHFFFAOYSA-N
XLogP1.74
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90420023) is 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is C#CCc1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is DGWOFURIBLPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O/c1-2-6-13-14(11-7-4-3-5-8-11)19-15-12(9-17)10-18-20(15)16(13)21/h1,3-5,7-8,10,18H,6H2.
What are the key properties of 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 274.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90420023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).