[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate

C9H6F8N2O2 — CID 90867102

IUPAC[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
SMILESCCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC=O
InChIInChI=1S/C9H6F8N2O2/c1-2-19-6(21-3-20)4(8(12,13)14)5(18-19)7(10,11)9(15,16)17/h3H,2H2,1H3
InChIKeyQDVYDIYHRBGEFP-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.11
Rot. Bonds4

About [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate

[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate (PubChem CID 90867102) has the molecular formula C9H6F8N2O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate.

Molecular Properties

Compound Name[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
PubChem CID90867102
Molecular FormulaC9H6F8N2O2
Molecular Weight326.14 g/mol
Exact Mass326.03
IUPAC Name[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
SMILESCCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC=O
InChIInChI=1S/C9H6F8N2O2/c1-2-19-6(21-3-20)4(8(12,13)14)5(18-19)7(10,11)9(15,16)17/h3H,2H2,1H3
InChIKeyQDVYDIYHRBGEFP-UHFFFAOYSA-N
XLogP3.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.11
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-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
The IUPAC name of [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate (CID 90867102) is [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate.
What is the SMILES notation for [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
The canonical SMILES for [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate is CCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC=O.
What is the InChIKey of [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
The InChIKey is QDVYDIYHRBGEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8N2O2/c1-2-19-6(21-3-20)4(8(12,13)14)5(18-19)7(10,11)9(15,16)17/h3H,2H2,1H3.
What are the key properties of [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
[1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate has a molecular weight of 326.14 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate is sourced from PubChem (CID 90867102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).