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

C8H8F3N3O4 — CID 174686655

IUPAC[4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate
SMILESO=COC(Cc1[nH]ncc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c9-8(10,11)2-5(18-4-15)1-6-7(14(16)17)3-12-13-6/h3-5H,1-2H2,(H,12,13)
InChIKeyCEDXLAQWKPPSGZ-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.35
Rot. Bonds6

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

[4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate (PubChem CID 174686655) has the molecular formula C8H8F3N3O4 and a molecular weight of 267.16 g/mol. Its IUPAC name is [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate.

Molecular Properties

Compound Name[4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate
PubChem CID174686655
Molecular FormulaC8H8F3N3O4
Molecular Weight267.16 g/mol
Exact Mass267.05
IUPAC Name[4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate
SMILESO=COC(Cc1[nH]ncc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c9-8(10,11)2-5(18-4-15)1-6-7(14(16)17)3-12-13-6/h3-5H,1-2H2,(H,12,13)
InChIKeyCEDXLAQWKPPSGZ-UHFFFAOYSA-N
XLogP1.35
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.35
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 [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate?
The IUPAC name of [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate (CID 174686655) is [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate.
What is the SMILES notation for [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate?
The canonical SMILES for [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate is O=COC(Cc1[nH]ncc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate?
The InChIKey is CEDXLAQWKPPSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4/c9-8(10,11)2-5(18-4-15)1-6-7(14(16)17)3-12-13-6/h3-5H,1-2H2,(H,12,13).
What are the key properties of [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate?
[4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate has a molecular weight of 267.16 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate is sourced from PubChem (CID 174686655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).