ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole

C8H12F3N3O2 — CID 170591783

IUPACethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCC.CCn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2.C2H6/c1-2-11-3-4(12(13)14)5(10-11)6(7,8)9;1-2/h3H,2H2,1H3;1-2H3
InChIKeyCJFVBNJZQDTHBG-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.86
Rot. Bonds2

About ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole

ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 170591783) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID170591783
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Nameethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCC.CCn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2.C2H6/c1-2-11-3-4(12(13)14)5(10-11)6(7,8)9;1-2/h3H,2H2,1H3;1-2H3
InChIKeyCJFVBNJZQDTHBG-UHFFFAOYSA-N
XLogP2.86
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 170591783) is ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole is CC.CCn1cc([N+](=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is CJFVBNJZQDTHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2.C2H6/c1-2-11-3-4(12(13)14)5(10-11)6(7,8)9;1-2/h3H,2H2,1H3;1-2H3.
What are the key properties of ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole?
ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 239.20 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170591783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).