6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C8H6BrN3O2 — CID 131275321

IUPAC6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCOc1nn2cc(Br)cnc2c1C=O
InChIInChI=1S/C8H6BrN3O2/c1-14-8-6(4-13)7-10-2-5(9)3-12(7)11-8/h2-4H,1H3
InChIKeyNMQFSRQJDICNIB-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.31
Rot. Bonds2

About 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde

6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 131275321) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID131275321
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCOc1nn2cc(Br)cnc2c1C=O
InChIInChI=1S/C8H6BrN3O2/c1-14-8-6(4-13)7-10-2-5(9)3-12(7)11-8/h2-4H,1H3
InChIKeyNMQFSRQJDICNIB-UHFFFAOYSA-N
XLogP1.31
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 131275321) is 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde is COc1nn2cc(Br)cnc2c1C=O.
What is the InChIKey of 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is NMQFSRQJDICNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-14-8-6(4-13)7-10-2-5(9)3-12(7)11-8/h2-4H,1H3.
What are the key properties of 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 256.06 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 131275321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).