5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

C6H4ClF5N2 — CID 118863825

IUPAC5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C6H4ClF5N2/c1-14-4(7)2-3(13-14)5(8,9)6(10,11)12/h2H,1H3
InChIKeyMQLXVAKSLHCZBD-UHFFFAOYSA-N
MW234.56 g/mol
LogP2.73
Rot. Bonds1

About 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 118863825) has the molecular formula C6H4ClF5N2 and a molecular weight of 234.56 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID118863825
Molecular FormulaC6H4ClF5N2
Molecular Weight234.56 g/mol
Exact Mass234.00
IUPAC Name5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C6H4ClF5N2/c1-14-4(7)2-3(13-14)5(8,9)6(10,11)12/h2H,1H3
InChIKeyMQLXVAKSLHCZBD-UHFFFAOYSA-N
XLogP2.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)pyrazole?
The IUPAC name of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 118863825) is 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is MQLXVAKSLHCZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF5N2/c1-14-4(7)2-3(13-14)5(8,9)6(10,11)12/h2H,1H3.
What are the key properties of 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 234.56 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 118863825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).