5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C15H14BrFN4O — CID 137159755

IUPAC5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3ccc(F)c(Br)c3)nc12
InChIInChI=1S/C15H14BrFN4O/c1-3-4-11-12-13(21(2)20-11)15(22)19-14(18-12)8-5-6-10(17)9(16)7-8/h5-7H,3-4H2,1-2H3,(H,18,19,22)
InChIKeyBLAYXOYLLZPAIT-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.18
Rot. Bonds3

About 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137159755) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137159755
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3ccc(F)c(Br)c3)nc12
InChIInChI=1S/C15H14BrFN4O/c1-3-4-11-12-13(21(2)20-11)15(22)19-14(18-12)8-5-6-10(17)9(16)7-8/h5-7H,3-4H2,1-2H3,(H,18,19,22)
InChIKeyBLAYXOYLLZPAIT-UHFFFAOYSA-N
XLogP3.18
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137159755) is 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3ccc(F)c(Br)c3)nc12.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BLAYXOYLLZPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c1-3-4-11-12-13(21(2)20-11)15(22)19-14(18-12)8-5-6-10(17)9(16)7-8/h5-7H,3-4H2,1-2H3,(H,18,19,22).
What are the key properties of 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 365.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137159755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).