6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C12H7N5 — CID 91253210

IUPAC6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESN#Cc1[nH]nc2nc(-c3ccccc3)ncc12
InChIInChI=1S/C12H7N5/c13-6-10-9-7-14-11(15-12(9)17-16-10)8-4-2-1-3-5-8/h1-5,7H,(H,14,15,16,17)
InChIKeyJSYWGTSODMRFHE-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.89
Rot. Bonds1

About 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 91253210) has the molecular formula C12H7N5 and a molecular weight of 221.22 g/mol. Its IUPAC name is 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID91253210
Molecular FormulaC12H7N5
Molecular Weight221.22 g/mol
Exact Mass221.07
IUPAC Name6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESN#Cc1[nH]nc2nc(-c3ccccc3)ncc12
InChIInChI=1S/C12H7N5/c13-6-10-9-7-14-11(15-12(9)17-16-10)8-4-2-1-3-5-8/h1-5,7H,(H,14,15,16,17)
InChIKeyJSYWGTSODMRFHE-UHFFFAOYSA-N
XLogP1.89
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidine
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4-anilino-2-phenylpyrimidine-5-carbonitrile
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2-phenylquinazoline-8-carbonitrile
CID 174872063
6-(3-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
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4-(2-methylpropyl)-2-phenylpyrimidine-5-carbonitrile
CID 46845791
2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
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4-(1,2-oxazol-3-yl)-2-phenylpyrimidine-5-carbonitrile
CID 122575562
4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 61352383
2-(2-phenylpyrimidin-4-yl)benzonitrile
CID 21476415
N-(3-cyano-5-phenylpyrazin-2-yl)formamide
CID 820158
3,5,6-triphenylpyrazine-2-carbonitrile
CID 134914114
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CID 24901796

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 91253210) is 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is N#Cc1[nH]nc2nc(-c3ccccc3)ncc12.
What is the InChIKey of 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is JSYWGTSODMRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5/c13-6-10-9-7-14-11(15-12(9)17-16-10)8-4-2-1-3-5-8/h1-5,7H,(H,14,15,16,17).
What are the key properties of 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 221.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 91253210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).