3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine

C10H15F3N4O3 — CID 66014014

IUPAC3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCCc1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H15F3N4O3/c1-3-7-8(17(18)19)9(16(2)15-7)14-4-5-20-6-10(11,12)13/h14H,3-6H2,1-2H3
InChIKeyBRZJPFKSCZZCSW-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.88
Rot. Bonds7

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

3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (PubChem CID 66014014) has the molecular formula C10H15F3N4O3 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
PubChem CID66014014
Molecular FormulaC10H15F3N4O3
Molecular Weight296.25 g/mol
Exact Mass296.11
IUPAC Name3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCCc1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H15F3N4O3/c1-3-7-8(17(18)19)9(16(2)15-7)14-4-5-20-6-10(11,12)13/h14H,3-6H2,1-2H3
InChIKeyBRZJPFKSCZZCSW-UHFFFAOYSA-N
XLogP1.88
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (CID 66014014) is 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is CCc1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The InChIKey is BRZJPFKSCZZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O3/c1-3-7-8(17(18)19)9(16(2)15-7)14-4-5-20-6-10(11,12)13/h14H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine has a molecular weight of 296.25 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is sourced from PubChem (CID 66014014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).