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

C8H7BrN4O3 — CID 139391067

IUPAC2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid
SMILESCn1cnc2c(c(Br)nn2CC(=O)O)c1=O
InChIInChI=1S/C8H7BrN4O3/c1-12-3-10-7-5(8(12)16)6(9)11-13(7)2-4(14)15/h3H,2H2,1H3,(H,14,15)
InChIKeyHGWSAFNWYWEOIP-UHFFFAOYSA-N
MW287.07 g/mol
LogP-0.02
Rot. Bonds2

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

2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid (PubChem CID 139391067) has the molecular formula C8H7BrN4O3 and a molecular weight of 287.07 g/mol. Its IUPAC name is 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid
PubChem CID139391067
Molecular FormulaC8H7BrN4O3
Molecular Weight287.07 g/mol
Exact Mass285.97
IUPAC Name2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid
SMILESCn1cnc2c(c(Br)nn2CC(=O)O)c1=O
InChIInChI=1S/C8H7BrN4O3/c1-12-3-10-7-5(8(12)16)6(9)11-13(7)2-4(14)15/h3H,2H2,1H3,(H,14,15)
InChIKeyHGWSAFNWYWEOIP-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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Related Compounds

2-(1-methyl-4-oxo-1H,4H,5H-pyrazolo(3,4-d)pyrimidin-5-yl)acetic acid
CID 16227403
3-Bromo-5-ethyl-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 52862909
2-{3-bromo-1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
CID 50989010
Uwykksvmgfched-uhfffaoysa-
CID 15563728
Kyenlpvzgmzynd-uhfffaoysa-
CID 15563729
2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethyl-N-(3,3,3-trifluoropropyl)acetamide
CID 56425398
2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-butyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60224074
3-Bromo-1-methyl-5-(3,3,3-trifluoropropyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 60238266
Methyl 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetate
CID 139391161
2-(3-bromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetic acid
CID 155222438
2-[(5-amino-3-bromo-1-methyl-1H-pyrazol-4-yl)formamido]acetic acid
CID 50989009
3-Bromo-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 56400411

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid (CID 139391067) is 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid is Cn1cnc2c(c(Br)nn2CC(=O)O)c1=O.
What is the InChIKey of 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid?
The InChIKey is HGWSAFNWYWEOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O3/c1-12-3-10-7-5(8(12)16)6(9)11-13(7)2-4(14)15/h3H,2H2,1H3,(H,14,15).
What are the key properties of 2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid?
2-(3-bromo-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-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-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)acetic acid is sourced from PubChem (CID 139391067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).