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

C9H13F3N4O3 — CID 60971160

IUPAC1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O3/c1-6-7(16(17)18)8(15(2)14-6)13-3-4-19-5-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyCHXIXUUBVIWXIS-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.63
Rot. Bonds6

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

1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (PubChem CID 60971160) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
PubChem CID60971160
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O3/c1-6-7(16(17)18)8(15(2)14-6)13-3-4-19-5-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyCHXIXUUBVIWXIS-UHFFFAOYSA-N
XLogP1.63
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.63
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 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (CID 60971160) is 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is Cc1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The InChIKey is CHXIXUUBVIWXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c1-6-7(16(17)18)8(15(2)14-6)13-3-4-19-5-9(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine has a molecular weight of 282.22 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is sourced from PubChem (CID 60971160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).