1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine

C13H8N4 — CID 87569752

IUPAC1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine
SMILESC#Cc1cccc(-n2ncc3cncnc32)c1
InChIInChI=1S/C13H8N4/c1-2-10-4-3-5-12(6-10)17-13-11(8-16-17)7-14-9-15-13/h1,3-9H
InChIKeyIDJVYPSFBOXUPW-UHFFFAOYSA-N
MW220.24 g/mol
LogP1.80
Rot. Bonds1

About 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine

1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 87569752) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine
PubChem CID87569752
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine
SMILESC#Cc1cccc(-n2ncc3cncnc32)c1
InChIInChI=1S/C13H8N4/c1-2-10-4-3-5-12(6-10)17-13-11(8-16-17)7-14-9-15-13/h1,3-9H
InChIKeyIDJVYPSFBOXUPW-UHFFFAOYSA-N
XLogP1.80
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
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 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine (CID 87569752) is 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine is C#Cc1cccc(-n2ncc3cncnc32)c1.
What is the InChIKey of 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is IDJVYPSFBOXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c1-2-10-4-3-5-12(6-10)17-13-11(8-16-17)7-14-9-15-13/h1,3-9H.
What are the key properties of 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine?
1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 220.24 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 87569752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).