3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C9H11BrN4O — CID 137043841

IUPAC3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@H](C)n1nc(Br)c2c(=O)[nH]cnc21
InChIInChI=1S/C9H11BrN4O/c1-3-5(2)14-8-6(7(10)13-14)9(15)12-4-11-8/h4-5H,3H2,1-2H3,(H,11,12,15)/t5-/m0/s1
InChIKeyJKXZNIISSANDFZ-YFKPBYRVSA-N
MW271.12 g/mol
LogP1.85
Rot. Bonds2

About 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137043841) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137043841
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@H](C)n1nc(Br)c2c(=O)[nH]cnc21
InChIInChI=1S/C9H11BrN4O/c1-3-5(2)14-8-6(7(10)13-14)9(15)12-4-11-8/h4-5H,3H2,1-2H3,(H,11,12,15)/t5-/m0/s1
InChIKeyJKXZNIISSANDFZ-YFKPBYRVSA-N
XLogP1.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137043841) is 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC[C@H](C)n1nc(Br)c2c(=O)[nH]cnc21.
What is the InChIKey of 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JKXZNIISSANDFZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-3-5(2)14-8-6(7(10)13-14)9(15)12-4-11-8/h4-5H,3H2,1-2H3,(H,11,12,15)/t5-/m0/s1.
What are the key properties of 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 271.12 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2S)-butan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137043841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).