[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate

C9H10F3N3O4 — CID 174686654

IUPAC[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate
SMILESO=COCC(CCC(F)(F)F)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)2-1-6(4-19-5-16)8-7(15(17)18)3-13-14-8/h3,5-6H,1-2,4H2,(H,13,14)
InChIKeySKVKYRPUURYSNA-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.92
Rot. Bonds7

About [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate

[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate (PubChem CID 174686654) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate.

Molecular Properties

Compound Name[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate
PubChem CID174686654
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate
SMILESO=COCC(CCC(F)(F)F)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)2-1-6(4-19-5-16)8-7(15(17)18)3-13-14-8/h3,5-6H,1-2,4H2,(H,13,14)
InChIKeySKVKYRPUURYSNA-UHFFFAOYSA-N
XLogP1.92
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate?
The IUPAC name of [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate (CID 174686654) is [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate.
What is the SMILES notation for [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate?
The canonical SMILES for [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate is O=COCC(CCC(F)(F)F)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate?
The InChIKey is SKVKYRPUURYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c10-9(11,12)2-1-6(4-19-5-16)8-7(15(17)18)3-13-14-8/h3,5-6H,1-2,4H2,(H,13,14).
What are the key properties of [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate?
[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate has a molecular weight of 281.19 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate is sourced from PubChem (CID 174686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).