3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

C5H5F3N4O2 — CID 146680412

IUPAC3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESNc1cn(CC(F)(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)2-11-1-3(9)4(10-11)12(13)14/h1H,2,9H2
InChIKeyMBKKZMRBKGUCJF-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.94
Rot. Bonds2

About 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (PubChem CID 146680412) has the molecular formula C5H5F3N4O2 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

Molecular Properties

Compound Name3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
PubChem CID146680412
Molecular FormulaC5H5F3N4O2
Molecular Weight210.11 g/mol
Exact Mass210.04
IUPAC Name3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESNc1cn(CC(F)(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)2-11-1-3(9)4(10-11)12(13)14/h1H,2,9H2
InChIKeyMBKKZMRBKGUCJF-UHFFFAOYSA-N
XLogP0.94
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The IUPAC name of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (CID 146680412) is 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.
What is the SMILES notation for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The canonical SMILES for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is Nc1cn(CC(F)(F)F)nc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The InChIKey is MBKKZMRBKGUCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O2/c6-5(7,8)2-11-1-3(9)4(10-11)12(13)14/h1H,2,9H2.
What are the key properties of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine has a molecular weight of 210.11 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 146680412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).