2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H12N6 — CID 6184290

IUPAC2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1
InChIInChI=1S/C17H12N6/c1-11-7-12(2)23-17(21-11)15(10-19)16(22-23)13(9-18)8-14-5-3-4-6-20-14/h3-8H,1-2H3/b13-8+
InChIKeyOERNWGOYNMZBQY-MDWZMJQESA-N
MW300.32 g/mol
LogP2.68
Rot. Bonds2

About 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 6184290) has the molecular formula C17H12N6 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID6184290
Molecular FormulaC17H12N6
Molecular Weight300.32 g/mol
Exact Mass300.11
IUPAC Name2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1
InChIInChI=1S/C17H12N6/c1-11-7-12(2)23-17(21-11)15(10-19)16(22-23)13(9-18)8-14-5-3-4-6-20-14/h3-8H,1-2H3/b13-8+
InChIKeyOERNWGOYNMZBQY-MDWZMJQESA-N
XLogP2.68
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 6184290) is 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1.
What is the InChIKey of 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is OERNWGOYNMZBQY-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12N6/c1-11-7-12(2)23-17(21-11)15(10-19)16(22-23)13(9-18)8-14-5-3-4-6-20-14/h3-8H,1-2H3/b13-8+.
What are the key properties of 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-cyano-2-pyridin-2-ylethenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 6184290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).