4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole

C5H2F5N3O2 — CID 135342051

IUPAC4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F5N3O2/c6-4(7,5(8,9)10)3-2(13(14)15)1-11-12-3/h1H,(H,11,12)
InChIKeyWPHVGXVJNHVTHT-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.97
Rot. Bonds2

About 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole

4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole (PubChem CID 135342051) has the molecular formula C5H2F5N3O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
PubChem CID135342051
Molecular FormulaC5H2F5N3O2
Molecular Weight231.08 g/mol
Exact Mass231.01
IUPAC Name4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F5N3O2/c6-4(7,5(8,9)10)3-2(13(14)15)1-11-12-3/h1H,(H,11,12)
InChIKeyWPHVGXVJNHVTHT-UHFFFAOYSA-N
XLogP1.97
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butyl)-4-nitro-1H-pyrazole
CID 1473128
3-ethyl-4-nitro-1H-pyrazole
CID 12565207
4-nitro-5-(trifluoromethyl)-1H-pyrazole
CID 7147390
5-cyclopropyl-4-nitro-1H-pyrazole
CID 56777242
3(5)-Isopropyl-4-nitro-1H-pyrazole
CID 61394753
4-Nitroso-3-trifluoro-methylpyrazole
CID 129747783
5-(1,1-difluoroethyl)-4-nitro-1H-pyrazole
CID 155858274
5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine
CID 67322954
4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 67325173
5-(2,2-difluoroethyl)-4-nitro-1H-pyrazole
CID 67450863
5-(2,2-difluoroethyl)-1H-pyrazol-4-amine
CID 67451195
5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole
CID 89457349

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole?
The IUPAC name of 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole (CID 135342051) is 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole?
The canonical SMILES for 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole?
The InChIKey is WPHVGXVJNHVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F5N3O2/c6-4(7,5(8,9)10)3-2(13(14)15)1-11-12-3/h1H,(H,11,12).
What are the key properties of 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole?
4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole has a molecular weight of 231.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole is sourced from PubChem (CID 135342051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).