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

C9H10F3N3O4 — CID 174674899

IUPAC[5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate
SMILESO=COC(CCC(F)(F)F)Cc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)2-1-6(19-5-16)3-7-8(15(17)18)4-13-14-7/h4-6H,1-3H2,(H,13,14)
InChIKeyODOOFRJXEBRPGO-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.74
Rot. Bonds7

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

[5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate (PubChem CID 174674899) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate.

Molecular Properties

Compound Name[5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate
PubChem CID174674899
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name[5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate
SMILESO=COC(CCC(F)(F)F)Cc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)2-1-6(19-5-16)3-7-8(15(17)18)4-13-14-7/h4-6H,1-3H2,(H,13,14)
InChIKeyODOOFRJXEBRPGO-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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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Related Compounds

5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole
CID 118270652
5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
CID 118385226
[5,5,5-trifluoro-2-(4-nitro-1H-pyrazol-5-yl)pentyl] formate
CID 174686654
[4,4,4-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)butan-2-yl] formate
CID 174686655
1,1,1-trifluoro-3-(4-nitro-1H-pyrazol-3-yl)propan-2-ol
CID 165684140
2,2-difluoro-2-(4-nitro-1H-pyrazol-3-yl)ethan-1-ol
CID 165710758
5-(2-methoxyethyl)-4-nitro-1H-pyrazole
CID 67076029
5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole
CID 118270519
5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole
CID 118385248
2-(4-nitro-1H-pyrazol-5-yl)ethyl formate
CID 174492612
1-(4-nitro-1H-pyrazol-5-yl)propan-2-yl formate
CID 174674931
[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate
CID 174674946

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate?
The IUPAC name of [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate (CID 174674899) is [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate.
What is the SMILES notation for [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate?
The canonical SMILES for [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate is O=COC(CCC(F)(F)F)Cc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate?
The InChIKey is ODOOFRJXEBRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c10-9(11,12)2-1-6(19-5-16)3-7-8(15(17)18)4-13-14-7/h4-6H,1-3H2,(H,13,14).
What are the key properties of [5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate?
[5,5,5-trifluoro-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate has a molecular weight of 281.19 g/mol, XLogP of 1.74, 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-1-(4-nitro-1H-pyrazol-5-yl)pentan-2-yl] formate is sourced from PubChem (CID 174674899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).