5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane

C9H5F5N2S — CID 159681415

IUPAC5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane
SMILESFc1c(F)c(F)c(-c2ccn[nH]2)c(F)c1F.S
InChIInChI=1S/C9H3F5N2.H2S/c10-5-4(3-1-2-15-16-3)6(11)8(13)9(14)7(5)12;/h1-2H,(H,15,16);1H2
InChIKeyHMJJXOADRBXHIR-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.88
Rot. Bonds1

About 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane

5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane (PubChem CID 159681415) has the molecular formula C9H5F5N2S and a molecular weight of 268.21 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane
PubChem CID159681415
Molecular FormulaC9H5F5N2S
Molecular Weight268.21 g/mol
Exact Mass268.01
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane
SMILESFc1c(F)c(F)c(-c2ccn[nH]2)c(F)c1F.S
InChIInChI=1S/C9H3F5N2.H2S/c10-5-4(3-1-2-15-16-3)6(11)8(13)9(14)7(5)12;/h1-2H,(H,15,16);1H2
InChIKeyHMJJXOADRBXHIR-UHFFFAOYSA-N
XLogP2.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane (CID 159681415) is 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane is Fc1c(F)c(F)c(-c2ccn[nH]2)c(F)c1F.S.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane?
The InChIKey is HMJJXOADRBXHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5N2.H2S/c10-5-4(3-1-2-15-16-3)6(11)8(13)9(14)7(5)12;/h1-2H,(H,15,16);1H2.
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane?
5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane has a molecular weight of 268.21 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole;sulfane is sourced from PubChem (CID 159681415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).