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

C5H4F3N3O2 — CID 67325173

IUPAC4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)1-3-4(11(12)13)2-9-10-3/h2H,1H2,(H,9,10)
InChIKeyIUEGDFUBYJGETE-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.42
Rot. Bonds2

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

4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole (PubChem CID 67325173) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
PubChem CID67325173
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)1-3-4(11(12)13)2-9-10-3/h2H,1H2,(H,9,10)
InChIKeyIUEGDFUBYJGETE-UHFFFAOYSA-N
XLogP1.42
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.42
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'}

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Related Compounds

1H-Pyrazole, 3-methyl-4-nitro-
CID 79255
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
3-cyclobutyl-4-nitro-1H-pyrazole
CID 69281522
5-(1,1-difluoroethyl)-4-nitro-1H-pyrazole
CID 155858274
N-[(4-nitro-1H-pyrazol-5-yl)methylidene]hydroxylamine
CID 5154460
(NZ)-N-[(4-nitro-1H-pyrazol-5-yl)methylidene]hydroxylamine
CID 136870141
3,5-dimethyl-4-nitro-1H-pyrazole;5-(trifluoromethyl)-1H-pyrazole
CID 20040717
5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine
CID 67322954

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole?
The IUPAC name of 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole (CID 67325173) is 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole?
The canonical SMILES for 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1CC(F)(F)F.
What is the InChIKey of 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole?
The InChIKey is IUEGDFUBYJGETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-5(7,8)1-3-4(11(12)13)2-9-10-3/h2H,1H2,(H,9,10).
What are the key properties of 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole?
4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole has a molecular weight of 195.10 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole is sourced from PubChem (CID 67325173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).