3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C11H10BrN5OS — CID 71995624

IUPAC3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(Cn2cnc3c(c(Br)nn3C)c2=O)cs1
InChIInChI=1S/C11H10BrN5OS/c1-6-14-7(4-19-6)3-17-5-13-10-8(11(17)18)9(12)15-16(10)2/h4-5H,3H2,1-2H3
InChIKeyQNHUONOIXSTTCN-UHFFFAOYSA-N
MW340.21 g/mol
LogP1.71
Rot. Bonds2

About 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 71995624) has the molecular formula C11H10BrN5OS and a molecular weight of 340.21 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID71995624
Molecular FormulaC11H10BrN5OS
Molecular Weight340.21 g/mol
Exact Mass338.98
IUPAC Name3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(Cn2cnc3c(c(Br)nn3C)c2=O)cs1
InChIInChI=1S/C11H10BrN5OS/c1-6-14-7(4-19-6)3-17-5-13-10-8(11(17)18)9(12)15-16(10)2/h4-5H,3H2,1-2H3
InChIKeyQNHUONOIXSTTCN-UHFFFAOYSA-N
XLogP1.71
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 71995624) is 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc(Cn2cnc3c(c(Br)nn3C)c2=O)cs1.
What is the InChIKey of 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QNHUONOIXSTTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5OS/c1-6-14-7(4-19-6)3-17-5-13-10-8(11(17)18)9(12)15-16(10)2/h4-5H,3H2,1-2H3.
What are the key properties of 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 340.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 71995624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).