1-phenylsulfanylpyrazole

C9H8N2S — CID 90711289

IUPAC1-phenylsulfanylpyrazole
SMILESc1ccc(Sn2cccn2)cc1
InChIInChI=1S/C9H8N2S/c1-2-5-9(6-3-1)12-11-8-4-7-10-11/h1-8H
InChIKeyHCPAMADBJZEKCX-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.44
Rot. Bonds2

About 1-phenylsulfanylpyrazole

1-phenylsulfanylpyrazole (PubChem CID 90711289) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-phenylsulfanylpyrazole.

Molecular Properties

Compound Name1-phenylsulfanylpyrazole
PubChem CID90711289
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name1-phenylsulfanylpyrazole
SMILESc1ccc(Sn2cccn2)cc1
InChIInChI=1S/C9H8N2S/c1-2-5-9(6-3-1)12-11-8-4-7-10-11/h1-8H
InChIKeyHCPAMADBJZEKCX-UHFFFAOYSA-N
XLogP2.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylpyrazole?
The IUPAC name of 1-phenylsulfanylpyrazole (CID 90711289) is 1-phenylsulfanylpyrazole.
What is the SMILES notation for 1-phenylsulfanylpyrazole?
The canonical SMILES for 1-phenylsulfanylpyrazole is c1ccc(Sn2cccn2)cc1.
What is the InChIKey of 1-phenylsulfanylpyrazole?
The InChIKey is HCPAMADBJZEKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-2-5-9(6-3-1)12-11-8-4-7-10-11/h1-8H.
What are the key properties of 1-phenylsulfanylpyrazole?
1-phenylsulfanylpyrazole has a molecular weight of 176.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylpyrazole is sourced from PubChem (CID 90711289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).