6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one

C15H13N7O — CID 71559053

IUPAC6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
SMILESNc1nc(-n2cccn2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C15H13N7O/c16-12-11-13(20-14(19-12)22-8-4-7-17-22)21(15(23)18-11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H2,16,19,20)
InChIKeyRGBCRWMNNBWNNH-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.94
Rot. Bonds3

About 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one

6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one (PubChem CID 71559053) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
PubChem CID71559053
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
SMILESNc1nc(-n2cccn2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C15H13N7O/c16-12-11-13(20-14(19-12)22-8-4-7-17-22)21(15(23)18-11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H2,16,19,20)
InChIKeyRGBCRWMNNBWNNH-UHFFFAOYSA-N
XLogP0.94
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one (CID 71559053) is 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one is Nc1nc(-n2cccn2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one?
The InChIKey is RGBCRWMNNBWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c16-12-11-13(20-14(19-12)22-8-4-7-17-22)21(15(23)18-11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H2,16,19,20).
What are the key properties of 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one?
6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one has a molecular weight of 307.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one is sourced from PubChem (CID 71559053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).