1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C16H18N4O2 — CID 142645339

IUPAC1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCCn1ncc2nc(-c3ccccc3OC)[nH]c(=O)c21
InChIInChI=1S/C16H18N4O2/c1-3-4-9-20-14-12(10-17-20)18-15(19-16(14)21)11-7-5-6-8-13(11)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyCSGJUMVLSLNXBA-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.60
Rot. Bonds5

About 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 142645339) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID142645339
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCCn1ncc2nc(-c3ccccc3OC)[nH]c(=O)c21
InChIInChI=1S/C16H18N4O2/c1-3-4-9-20-14-12(10-17-20)18-15(19-16(14)21)11-7-5-6-8-13(11)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyCSGJUMVLSLNXBA-UHFFFAOYSA-N
XLogP2.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 142645339) is 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCCn1ncc2nc(-c3ccccc3OC)[nH]c(=O)c21.
What is the InChIKey of 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CSGJUMVLSLNXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-4-9-20-14-12(10-17-20)18-15(19-16(14)21)11-7-5-6-8-13(11)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21).
What are the key properties of 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 298.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2-methoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 142645339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).