[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate

C7H5F5N2O2 — CID 91152344

IUPAC[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate
SMILESCn1nc(C(F)(F)C(F)(F)F)cc1OC=O
InChIInChI=1S/C7H5F5N2O2/c1-14-5(16-3-15)2-4(13-14)6(8,9)7(10,11)12/h2-3H,1H3
InChIKeyMEIRTOPQNAYZGG-UHFFFAOYSA-N
MW244.12 g/mol
LogP1.61
Rot. Bonds3

About [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate

[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate (PubChem CID 91152344) has the molecular formula C7H5F5N2O2 and a molecular weight of 244.12 g/mol. Its IUPAC name is [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate.

Molecular Properties

Compound Name[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate
PubChem CID91152344
Molecular FormulaC7H5F5N2O2
Molecular Weight244.12 g/mol
Exact Mass244.03
IUPAC Name[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate
SMILESCn1nc(C(F)(F)C(F)(F)F)cc1OC=O
InChIInChI=1S/C7H5F5N2O2/c1-14-5(16-3-15)2-4(13-14)6(8,9)7(10,11)12/h2-3H,1H3
InChIKeyMEIRTOPQNAYZGG-UHFFFAOYSA-N
XLogP1.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate?
The IUPAC name of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate (CID 91152344) is [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate.
What is the SMILES notation for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate?
The canonical SMILES for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate is Cn1nc(C(F)(F)C(F)(F)F)cc1OC=O.
What is the InChIKey of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate?
The InChIKey is MEIRTOPQNAYZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2O2/c1-14-5(16-3-15)2-4(13-14)6(8,9)7(10,11)12/h2-3H,1H3.
What are the key properties of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate?
[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate has a molecular weight of 244.12 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl] formate is sourced from PubChem (CID 91152344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).