1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide

C9H11F3N4O4 — CID 69370622

IUPAC1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C9H11F3N4O4/c1-2-20-4-3-15-6(8(13)17)5(16(18)19)7(14-15)9(10,11)12/h2-4H2,1H3,(H2,13,17)
InChIKeyDAUXKAKXMYWKLU-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.95
Rot. Bonds6

About 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 69370622) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID69370622
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C9H11F3N4O4/c1-2-20-4-3-15-6(8(13)17)5(16(18)19)7(14-15)9(10,11)12/h2-4H2,1H3,(H2,13,17)
InChIKeyDAUXKAKXMYWKLU-UHFFFAOYSA-N
XLogP0.95
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 69370622) is 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide is CCOCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C(N)=O.
What is the InChIKey of 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DAUXKAKXMYWKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-2-20-4-3-15-6(8(13)17)5(16(18)19)7(14-15)9(10,11)12/h2-4H2,1H3,(H2,13,17).
What are the key properties of 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 296.21 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 69370622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).