2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid

C8H7BrN4O3 — CID 50989010

IUPAC2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
SMILESCn1nc(Br)c2c(=O)n(CC(=O)O)cnc21
InChIInChI=1S/C8H7BrN4O3/c1-12-7-5(6(9)11-12)8(16)13(3-10-7)2-4(14)15/h3H,2H2,1H3,(H,14,15)
InChIKeyPEFMXYOCMKWEST-UHFFFAOYSA-N
MW287.07 g/mol
LogP-0.02
Rot. Bonds2

About 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid

2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid (PubChem CID 50989010) has the molecular formula C8H7BrN4O3 and a molecular weight of 287.07 g/mol. Its IUPAC name is 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
PubChem CID50989010
Molecular FormulaC8H7BrN4O3
Molecular Weight287.07 g/mol
Exact Mass285.97
IUPAC Name2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
SMILESCn1nc(Br)c2c(=O)n(CC(=O)O)cnc21
InChIInChI=1S/C8H7BrN4O3/c1-12-7-5(6(9)11-12)8(16)13(3-10-7)2-4(14)15/h3H,2H2,1H3,(H,14,15)
InChIKeyPEFMXYOCMKWEST-UHFFFAOYSA-N
XLogP-0.02
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.07
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid (CID 50989010) is 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid is Cn1nc(Br)c2c(=O)n(CC(=O)O)cnc21.
What is the InChIKey of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
The InChIKey is PEFMXYOCMKWEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O3/c1-12-7-5(6(9)11-12)8(16)13(3-10-7)2-4(14)15/h3H,2H2,1H3,(H,14,15).
What are the key properties of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid has a molecular weight of 287.07 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 50989010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).