lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide

C5H4F3LiN2 — CID 135009698

IUPAClithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide
SMILESCn1[c-]cc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C5H4F3N2.Li/c1-10-3-2-4(9-10)5(6,7)8;/h2H,1H3;/q-1;+1
InChIKeyHNBDSNBUXUQBGA-UHFFFAOYSA-N
MW156.04 g/mol
LogP-1.76
Rot. Bonds

About lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide

lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide (PubChem CID 135009698) has the molecular formula C5H4F3LiN2 and a molecular weight of 156.04 g/mol. Its IUPAC name is lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide.

Molecular Properties

Compound Namelithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide
PubChem CID135009698
Molecular FormulaC5H4F3LiN2
Molecular Weight156.04 g/mol
Exact Mass156.05
IUPAC Namelithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide
SMILESCn1[c-]cc(C(F)(F)F)n1.[Li+]
InChIInChI=1S/C5H4F3N2.Li/c1-10-3-2-4(9-10)5(6,7)8;/h2H,1H3;/q-1;+1
InChIKeyHNBDSNBUXUQBGA-UHFFFAOYSA-N
XLogP-1.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.04
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide?
The IUPAC name of lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide (CID 135009698) is lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide.
What is the SMILES notation for lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide?
The canonical SMILES for lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide is Cn1[c-]cc(C(F)(F)F)n1.[Li+].
What is the InChIKey of lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide?
The InChIKey is HNBDSNBUXUQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N2.Li/c1-10-3-2-4(9-10)5(6,7)8;/h2H,1H3;/q-1;+1.
What are the key properties of lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide?
lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide has a molecular weight of 156.04 g/mol, XLogP of -1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-methyl-3-(trifluoromethyl)-5H-pyrazol-5-ide is sourced from PubChem (CID 135009698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).