[5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium

C6H4ClF5N3O2- — CID 163735120

IUPAC[5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium
SMILESCn1nc(C(F)(F)C(F)(F)F)c([NH+]([O-])[O-])c1Cl
InChIInChI=1S/C6H4ClF5N3O2/c1-14-4(7)2(15(16)17)3(13-14)5(8,9)6(10,11)12/h15H,1H3/q-1
InChIKeyLCXUOQXNQZMANJ-UHFFFAOYSA-N
MW280.56 g/mol
LogP1.24
Rot. Bonds2

About [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium

[5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium (PubChem CID 163735120) has the molecular formula C6H4ClF5N3O2- and a molecular weight of 280.56 g/mol. Its IUPAC name is [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium.

Molecular Properties

Compound Name[5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium
PubChem CID163735120
Molecular FormulaC6H4ClF5N3O2-
Molecular Weight280.56 g/mol
Exact Mass279.99
IUPAC Name[5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium
SMILESCn1nc(C(F)(F)C(F)(F)F)c([NH+]([O-])[O-])c1Cl
InChIInChI=1S/C6H4ClF5N3O2/c1-14-4(7)2(15(16)17)3(13-14)5(8,9)6(10,11)12/h15H,1H3/q-1
InChIKeyLCXUOQXNQZMANJ-UHFFFAOYSA-N
XLogP1.24
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.56
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium?
The IUPAC name of [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium (CID 163735120) is [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium.
What is the SMILES notation for [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium?
The canonical SMILES for [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium is Cn1nc(C(F)(F)C(F)(F)F)c([NH+]([O-])[O-])c1Cl.
What is the InChIKey of [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium?
The InChIKey is LCXUOQXNQZMANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF5N3O2/c1-14-4(7)2(15(16)17)3(13-14)5(8,9)6(10,11)12/h15H,1H3/q-1.
What are the key properties of [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium?
[5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium has a molecular weight of 280.56 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]-dioxidoazanium is sourced from PubChem (CID 163735120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).