3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

C8H11F3N4O2 — CID 66015571

IUPAC3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H11F3N4O2/c1-3-5-6(15(16)17)7(14(2)13-5)12-4-8(9,10)11/h12H,3-4H2,1-2H3
InChIKeyOPCNMBSHTVWTIN-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.86
Rot. Bonds4

About 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 66015571) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID66015571
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H11F3N4O2/c1-3-5-6(15(16)17)7(14(2)13-5)12-4-8(9,10)11/h12H,3-4H2,1-2H3
InChIKeyOPCNMBSHTVWTIN-UHFFFAOYSA-N
XLogP1.86
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.86
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-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 66015571) is 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is CCc1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is OPCNMBSHTVWTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-3-5-6(15(16)17)7(14(2)13-5)12-4-8(9,10)11/h12H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 252.20 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 66015571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).