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

C11H15F3N4O4 — CID 69368754

IUPAC1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNC(=O)c1c([N+](=O)[O-])c(C(F)(F)F)nn1CCOCC
InChIInChI=1S/C11H15F3N4O4/c1-3-15-10(19)8-7(18(20)21)9(11(12,13)14)16-17(8)5-6-22-4-2/h3-6H2,1-2H3,(H,15,19)
InChIKeyACRKYRIOLWFSMK-UHFFFAOYSA-N
MW324.26 g/mol
LogP1.60
Rot. Bonds7

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

1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 69368754) has the molecular formula C11H15F3N4O4 and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID69368754
Molecular FormulaC11H15F3N4O4
Molecular Weight324.26 g/mol
Exact Mass324.10
IUPAC Name1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNC(=O)c1c([N+](=O)[O-])c(C(F)(F)F)nn1CCOCC
InChIInChI=1S/C11H15F3N4O4/c1-3-15-10(19)8-7(18(20)21)9(11(12,13)14)16-17(8)5-6-22-4-2/h3-6H2,1-2H3,(H,15,19)
InChIKeyACRKYRIOLWFSMK-UHFFFAOYSA-N
XLogP1.60
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.60
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)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 69368754) is 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide is CCNC(=O)c1c([N+](=O)[O-])c(C(F)(F)F)nn1CCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ACRKYRIOLWFSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O4/c1-3-15-10(19)8-7(18(20)21)9(11(12,13)14)16-17(8)5-6-22-4-2/h3-6H2,1-2H3,(H,15,19).
What are the key properties of 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 324.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-N-ethyl-4-nitro-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 69368754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).