3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine

C13H12N4 — CID 71719910

IUPAC3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1cccc(Cc2[nH]nc3ncncc23)c1
InChIInChI=1S/C13H12N4/c1-9-3-2-4-10(5-9)6-12-11-7-14-8-15-13(11)17-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)
InChIKeyRGHJRTSLPCFAQD-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.25
Rot. Bonds2

About 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine

3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 71719910) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID71719910
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1cccc(Cc2[nH]nc3ncncc23)c1
InChIInChI=1S/C13H12N4/c1-9-3-2-4-10(5-9)6-12-11-7-14-8-15-13(11)17-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)
InChIKeyRGHJRTSLPCFAQD-UHFFFAOYSA-N
XLogP2.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine (CID 71719910) is 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine is Cc1cccc(Cc2[nH]nc3ncncc23)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is RGHJRTSLPCFAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-9-3-2-4-10(5-9)6-12-11-7-14-8-15-13(11)17-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16,17).
What are the key properties of 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine?
3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 224.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 71719910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).