4-bromo-5-phenyl-1H-pyrazole

C9H7BrN2 — CID 5324572

IUPAC4-bromo-5-phenyl-1H-pyrazole
SMILESBrc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyZJFUSLGMGSYTRY-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.84
Rot. Bonds1

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

4-bromo-5-phenyl-1H-pyrazole (PubChem CID 5324572) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-bromo-5-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-phenyl-1H-pyrazole
PubChem CID5324572
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name4-bromo-5-phenyl-1H-pyrazole
SMILESBrc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyZJFUSLGMGSYTRY-UHFFFAOYSA-N
XLogP2.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-phenyl-1H-pyrazole?
The IUPAC name of 4-bromo-5-phenyl-1H-pyrazole (CID 5324572) is 4-bromo-5-phenyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-phenyl-1H-pyrazole?
The canonical SMILES for 4-bromo-5-phenyl-1H-pyrazole is Brc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 4-bromo-5-phenyl-1H-pyrazole?
The InChIKey is ZJFUSLGMGSYTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12).
What are the key properties of 4-bromo-5-phenyl-1H-pyrazole?
4-bromo-5-phenyl-1H-pyrazole has a molecular weight of 223.07 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-phenyl-1H-pyrazole is sourced from PubChem (CID 5324572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).