5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine

C16H17N3 — CID 68606958

IUPAC5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine
SMILESCC1=C(C#Cc2ccn3nccc3n2)C(C)CCC1
InChIInChI=1S/C16H17N3/c1-12-4-3-5-13(2)15(12)7-6-14-9-11-19-16(18-14)8-10-17-19/h8-12H,3-5H2,1-2H3
InChIKeyHBHKXTKVUXKCEG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.22
Rot. Bonds

About 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine

5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 68606958) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine
PubChem CID68606958
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine
SMILESCC1=C(C#Cc2ccn3nccc3n2)C(C)CCC1
InChIInChI=1S/C16H17N3/c1-12-4-3-5-13(2)15(12)7-6-14-9-11-19-16(18-14)8-10-17-19/h8-12H,3-5H2,1-2H3
InChIKeyHBHKXTKVUXKCEG-UHFFFAOYSA-N
XLogP3.22
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine (CID 68606958) is 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine is CC1=C(C#Cc2ccn3nccc3n2)C(C)CCC1.
What is the InChIKey of 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is HBHKXTKVUXKCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12-4-3-5-13(2)15(12)7-6-14-9-11-19-16(18-14)8-10-17-19/h8-12H,3-5H2,1-2H3.
What are the key properties of 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine?
5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 251.33 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dimethylcyclohexen-1-yl)ethynyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68606958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).