3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide

C10H13F3N4O4 — CID 68959993

IUPAC3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCCc1nn(C(C)OCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-3-6-7(17(19)20)8(9(14)18)16(15-6)5(2)21-4-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,18)
InChIKeyJVCDGBKQWMZCML-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.55
Rot. Bonds6

About 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide

3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (PubChem CID 68959993) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
PubChem CID68959993
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCCc1nn(C(C)OCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-3-6-7(17(19)20)8(9(14)18)16(15-6)5(2)21-4-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,18)
InChIKeyJVCDGBKQWMZCML-UHFFFAOYSA-N
XLogP1.55
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (CID 68959993) is 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is CCc1nn(C(C)OCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The InChIKey is JVCDGBKQWMZCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-3-6-7(17(19)20)8(9(14)18)16(15-6)5(2)21-4-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,18).
What are the key properties of 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide has a molecular weight of 310.23 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 68959993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).