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

C8H7F5N2O2 — CID 88937785

IUPACmethyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H7F5N2O2/c1-15-4(6(16)17-2)3-5(14-15)7(9,10)8(11,12)13/h3H,1-2H3
InChIKeySZRXPEKICQOZCX-UHFFFAOYSA-N
MW258.15 g/mol
LogP1.86
Rot. Bonds2

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

methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate (PubChem CID 88937785) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
PubChem CID88937785
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Namemethyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H7F5N2O2/c1-15-4(6(16)17-2)3-5(14-15)7(9,10)8(11,12)13/h3H,1-2H3
InChIKeySZRXPEKICQOZCX-UHFFFAOYSA-N
XLogP1.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate (CID 88937785) is methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate is COC(=O)c1cc(C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The InChIKey is SZRXPEKICQOZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c1-15-4(6(16)17-2)3-5(14-15)7(9,10)8(11,12)13/h3H,1-2H3.
What are the key properties of methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate has a molecular weight of 258.15 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 88937785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).