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

C10H13F3N4O4 — CID 68959997

IUPAC5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NC(C)OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-3-6-8(17(19)20)7(16-15-6)9(18)14-5(2)21-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyBEYLMFDSTFQWBD-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.53
Rot. Bonds6

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

5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 68959997) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID68959997
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NC(C)OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-3-6-8(17(19)20)7(16-15-6)9(18)14-5(2)21-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyBEYLMFDSTFQWBD-UHFFFAOYSA-N
XLogP1.53
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide (CID 68959997) is 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)NC(C)OCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is BEYLMFDSTFQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-3-6-8(17(19)20)7(16-15-6)9(18)14-5(2)21-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide?
5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 310.23 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 68959997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).