ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole

C17H22F4N2O2 — CID 144880286

IUPACethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCC.CCOC=O.Cc1cc(C)n(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C12H10F4N2.C3H6O2.C2H6/c1-7-5-8(2)18(17-7)9-3-4-10(11(13)6-9)12(14,15)16;1-2-5-3-4;1-2/h3-6H,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyQNWDRTVEEHKIRF-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.85
Rot. Bonds3

About ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole

ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 144880286) has the molecular formula C17H22F4N2O2 and a molecular weight of 362.37 g/mol. Its IUPAC name is ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Nameethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
PubChem CID144880286
Molecular FormulaC17H22F4N2O2
Molecular Weight362.37 g/mol
Exact Mass362.16
IUPAC Nameethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCC.CCOC=O.Cc1cc(C)n(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C12H10F4N2.C3H6O2.C2H6/c1-7-5-8(2)18(17-7)9-3-4-10(11(13)6-9)12(14,15)16;1-2-5-3-4;1-2/h3-6H,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyQNWDRTVEEHKIRF-UHFFFAOYSA-N
XLogP4.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole (CID 144880286) is ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole is CC.CCOC=O.Cc1cc(C)n(-c2ccc(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is QNWDRTVEEHKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2.C3H6O2.C2H6/c1-7-5-8(2)18(17-7)9-3-4-10(11(13)6-9)12(14,15)16;1-2-5-3-4;1-2/h3-6H,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole?
ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 362.37 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 144880286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).