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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2,2-trifluoroethyl)pyrazole-3,4-diamine
CID 66509522
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
1-(difluoromethyl)-3-nitropyrazol-4-amine
CID 146680409
3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol
CID 154734006
[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone
CID 132586535
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
CID 113296457
1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
CID 23329523
1-ethyl-4-iodo-3-nitropyrazole
CID 86207958
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
3-amino-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 146680574

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).