4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium

C10H18FN2+ — CID 171439342

IUPAC4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium
SMILESCc1c(C(C)(C)C)c[nH][n+]1CCF
InChIInChI=1S/C10H17FN2/c1-8-9(10(2,3)4)7-12-13(8)6-5-11/h7H,5-6H2,1-4H3/p+1
InChIKeyDGABRWJDTPONMC-UHFFFAOYSA-O
MW185.27 g/mol
LogP1.88
Rot. Bonds2

About 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium

4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium (PubChem CID 171439342) has the molecular formula C10H18FN2+ and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium.

Molecular Properties

Compound Name4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium
PubChem CID171439342
Molecular FormulaC10H18FN2+
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium
SMILESCc1c(C(C)(C)C)c[nH][n+]1CCF
InChIInChI=1S/C10H17FN2/c1-8-9(10(2,3)4)7-12-13(8)6-5-11/h7H,5-6H2,1-4H3/p+1
InChIKeyDGABRWJDTPONMC-UHFFFAOYSA-O
XLogP1.88
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium?
The IUPAC name of 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium (CID 171439342) is 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium.
What is the SMILES notation for 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium?
The canonical SMILES for 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium is Cc1c(C(C)(C)C)c[nH][n+]1CCF.
What is the InChIKey of 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium?
The InChIKey is DGABRWJDTPONMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17FN2/c1-8-9(10(2,3)4)7-12-13(8)6-5-11/h7H,5-6H2,1-4H3/p+1.
What are the key properties of 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium?
4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium has a molecular weight of 185.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium is sourced from PubChem (CID 171439342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).