3-bromo-2H-pyrazolo[3,4-d]pyrimidine

C5H3BrN4 — CID 53487991

IUPAC3-bromo-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncncc12
InChIInChI=1S/C5H3BrN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10)
InChIKeyOHDYDXVLQKCZRK-UHFFFAOYSA-N
MW199.01 g/mol
LogP1.12
Rot. Bonds

About 3-bromo-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 53487991) has the molecular formula C5H3BrN4 and a molecular weight of 199.01 g/mol. Its IUPAC name is 3-bromo-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID53487991
Molecular FormulaC5H3BrN4
Molecular Weight199.01 g/mol
Exact Mass197.95
IUPAC Name3-bromo-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncncc12
InChIInChI=1S/C5H3BrN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10)
InChIKeyOHDYDXVLQKCZRK-UHFFFAOYSA-N
XLogP1.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazolo[3,4-d]pyrimidin-4-amine
CID 75420
1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 94753
N,N-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221159
n-Methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221158
4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
CID 221095
3-Bromo-1H-Pyrazolo(3,4-D)Pyrimidin-4-Amine
CID 340230
N-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221086
4-N,6-N-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223696
3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CID 340228
4-Hydrazinyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 219785
N-ethyl-N-propyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 223708
N,1-dimethyl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 219753

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-2H-pyrazolo[3,4-d]pyrimidine (CID 53487991) is 3-bromo-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-2H-pyrazolo[3,4-d]pyrimidine is Brc1[nH]nc2ncncc12.
What is the InChIKey of 3-bromo-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is OHDYDXVLQKCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10).
What are the key properties of 3-bromo-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 199.01 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 53487991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).