8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one

C23H27N7O — CID 46913175

IUPAC8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
SMILESCCCn1c(N2CCCCC2)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIInChI=1S/C23H27N7O/c1-2-11-30-22(31)19-21(27-23(30)28-12-7-4-8-13-28)26-20(25-19)18-14-24-29(16-18)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16H,2,4,7-8,11-13,15H2,1H3,(H,25,26)
InChIKeyWIIJAMUEBBMSFZ-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.43
Rot. Bonds6

About 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one

8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one (PubChem CID 46913175) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
PubChem CID46913175
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
SMILESCCCn1c(N2CCCCC2)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIInChI=1S/C23H27N7O/c1-2-11-30-22(31)19-21(27-23(30)28-12-7-4-8-13-28)26-20(25-19)18-14-24-29(16-18)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16H,2,4,7-8,11-13,15H2,1H3,(H,25,26)
InChIKeyWIIJAMUEBBMSFZ-UHFFFAOYSA-N
XLogP3.43
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one (CID 46913175) is 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one is CCCn1c(N2CCCCC2)nc2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one?
The InChIKey is WIIJAMUEBBMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-2-11-30-22(31)19-21(27-23(30)28-12-7-4-8-13-28)26-20(25-19)18-14-24-29(16-18)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16H,2,4,7-8,11-13,15H2,1H3,(H,25,26).
What are the key properties of 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one?
8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one has a molecular weight of 417.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one is sourced from PubChem (CID 46913175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).