4-bromo-5-phenylsulfanyl-1H-pyrazole

C9H7BrN2S — CID 14786907

IUPAC4-bromo-5-phenylsulfanyl-1H-pyrazole
SMILESBrc1cn[nH]c1Sc1ccccc1
InChIInChI=1S/C9H7BrN2S/c10-8-6-11-12-9(8)13-7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyOPDBFNYQNOFBLK-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.32
Rot. Bonds2

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

4-bromo-5-phenylsulfanyl-1H-pyrazole (PubChem CID 14786907) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 4-bromo-5-phenylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-phenylsulfanyl-1H-pyrazole
PubChem CID14786907
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name4-bromo-5-phenylsulfanyl-1H-pyrazole
SMILESBrc1cn[nH]c1Sc1ccccc1
InChIInChI=1S/C9H7BrN2S/c10-8-6-11-12-9(8)13-7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyOPDBFNYQNOFBLK-UHFFFAOYSA-N
XLogP3.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-phenylsulfanyl-1H-pyrazole?
The IUPAC name of 4-bromo-5-phenylsulfanyl-1H-pyrazole (CID 14786907) is 4-bromo-5-phenylsulfanyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-phenylsulfanyl-1H-pyrazole?
The canonical SMILES for 4-bromo-5-phenylsulfanyl-1H-pyrazole is Brc1cn[nH]c1Sc1ccccc1.
What is the InChIKey of 4-bromo-5-phenylsulfanyl-1H-pyrazole?
The InChIKey is OPDBFNYQNOFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-8-6-11-12-9(8)13-7-4-2-1-3-5-7/h1-6H,(H,11,12).
What are the key properties of 4-bromo-5-phenylsulfanyl-1H-pyrazole?
4-bromo-5-phenylsulfanyl-1H-pyrazole has a molecular weight of 255.14 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-phenylsulfanyl-1H-pyrazole is sourced from PubChem (CID 14786907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).