4-bromo-5-methoxy-1H-pyrazole

C4H5BrN2O — CID 67388385

IUPAC4-bromo-5-methoxy-1H-pyrazole
SMILESCOc1[nH]ncc1Br
InChIInChI=1S/C4H5BrN2O/c1-8-4-3(5)2-6-7-4/h2H,1H3,(H,6,7)
InChIKeyPUFHRMDRFZPMHL-UHFFFAOYSA-N
MW177.00 g/mol
LogP1.18
Rot. Bonds1

About 4-bromo-5-methoxy-1H-pyrazole

4-bromo-5-methoxy-1H-pyrazole (PubChem CID 67388385) has the molecular formula C4H5BrN2O and a molecular weight of 177.00 g/mol. Its IUPAC name is 4-bromo-5-methoxy-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-methoxy-1H-pyrazole
PubChem CID67388385
Molecular FormulaC4H5BrN2O
Molecular Weight177.00 g/mol
Exact Mass175.96
IUPAC Name4-bromo-5-methoxy-1H-pyrazole
SMILESCOc1[nH]ncc1Br
InChIInChI=1S/C4H5BrN2O/c1-8-4-3(5)2-6-7-4/h2H,1H3,(H,6,7)
InChIKeyPUFHRMDRFZPMHL-UHFFFAOYSA-N
XLogP1.18
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-1H-pyrazole?
The IUPAC name of 4-bromo-5-methoxy-1H-pyrazole (CID 67388385) is 4-bromo-5-methoxy-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-methoxy-1H-pyrazole?
The canonical SMILES for 4-bromo-5-methoxy-1H-pyrazole is COc1[nH]ncc1Br.
What is the InChIKey of 4-bromo-5-methoxy-1H-pyrazole?
The InChIKey is PUFHRMDRFZPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2O/c1-8-4-3(5)2-6-7-4/h2H,1H3,(H,6,7).
What are the key properties of 4-bromo-5-methoxy-1H-pyrazole?
4-bromo-5-methoxy-1H-pyrazole has a molecular weight of 177.00 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-1H-pyrazole is sourced from PubChem (CID 67388385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).