5-phenylsulfanyl-1H-pyrazole

C9H8N2S — CID 4307621

IUPAC5-phenylsulfanyl-1H-pyrazole
SMILESc1ccc(Sc2ccn[nH]2)cc1
InChIInChI=1S/C9H8N2S/c1-2-4-8(5-3-1)12-9-6-7-10-11-9/h1-7H,(H,10,11)
InChIKeyQFOACKKYAGVUQT-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.56
Rot. Bonds2

About 5-phenylsulfanyl-1H-pyrazole

5-phenylsulfanyl-1H-pyrazole (PubChem CID 4307621) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 5-phenylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-phenylsulfanyl-1H-pyrazole
PubChem CID4307621
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name5-phenylsulfanyl-1H-pyrazole
SMILESc1ccc(Sc2ccn[nH]2)cc1
InChIInChI=1S/C9H8N2S/c1-2-4-8(5-3-1)12-9-6-7-10-11-9/h1-7H,(H,10,11)
InChIKeyQFOACKKYAGVUQT-UHFFFAOYSA-N
XLogP2.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-1H-pyrazole?
The IUPAC name of 5-phenylsulfanyl-1H-pyrazole (CID 4307621) is 5-phenylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-phenylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-phenylsulfanyl-1H-pyrazole is c1ccc(Sc2ccn[nH]2)cc1.
What is the InChIKey of 5-phenylsulfanyl-1H-pyrazole?
The InChIKey is QFOACKKYAGVUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-2-4-8(5-3-1)12-9-6-7-10-11-9/h1-7H,(H,10,11).
What are the key properties of 5-phenylsulfanyl-1H-pyrazole?
5-phenylsulfanyl-1H-pyrazole has a molecular weight of 176.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-1H-pyrazole is sourced from PubChem (CID 4307621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).