6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H13BrN4O — CID 137216362

IUPAC6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(/C=C/c2nc3c(cnn3C)c(=O)[nH]2)cc1Br
InChIInChI=1S/C15H13BrN4O/c1-9-3-4-10(7-12(9)16)5-6-13-18-14-11(15(21)19-13)8-17-20(14)2/h3-8H,1-2H3,(H,18,19,21)/b6-5+
InChIKeyMZCJHUHKYUNMRG-AATRIKPKSA-N
MW345.20 g/mol
LogP2.90
Rot. Bonds2

About 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137216362) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137216362
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(/C=C/c2nc3c(cnn3C)c(=O)[nH]2)cc1Br
InChIInChI=1S/C15H13BrN4O/c1-9-3-4-10(7-12(9)16)5-6-13-18-14-11(15(21)19-13)8-17-20(14)2/h3-8H,1-2H3,(H,18,19,21)/b6-5+
InChIKeyMZCJHUHKYUNMRG-AATRIKPKSA-N
XLogP2.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137216362) is 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(/C=C/c2nc3c(cnn3C)c(=O)[nH]2)cc1Br.
What is the InChIKey of 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MZCJHUHKYUNMRG-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-9-3-4-10(7-12(9)16)5-6-13-18-14-11(15(21)19-13)8-17-20(14)2/h3-8H,1-2H3,(H,18,19,21)/b6-5+.
What are the key properties of 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 345.20 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137216362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).