4-bromo-1-phenylpyrazole

C9H7BrN2 — CID 786811

IUPAC4-bromo-1-phenylpyrazole
SMILESBrc1cnn(-c2ccccc2)c1
InChIInChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H
InChIKeyDWPRPWBNLNTEFZ-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.63
Rot. Bonds1

About 4-bromo-1-phenylpyrazole

4-bromo-1-phenylpyrazole (PubChem CID 786811) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-bromo-1-phenylpyrazole.

Molecular Properties

Compound Name4-bromo-1-phenylpyrazole
PubChem CID786811
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name4-bromo-1-phenylpyrazole
SMILESBrc1cnn(-c2ccccc2)c1
InChIInChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H
InChIKeyDWPRPWBNLNTEFZ-UHFFFAOYSA-N
XLogP2.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenylpyrazole?
The IUPAC name of 4-bromo-1-phenylpyrazole (CID 786811) is 4-bromo-1-phenylpyrazole.
What is the SMILES notation for 4-bromo-1-phenylpyrazole?
The canonical SMILES for 4-bromo-1-phenylpyrazole is Brc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-bromo-1-phenylpyrazole?
The InChIKey is DWPRPWBNLNTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H.
What are the key properties of 4-bromo-1-phenylpyrazole?
4-bromo-1-phenylpyrazole has a molecular weight of 223.07 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenylpyrazole is sourced from PubChem (CID 786811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).