1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine

C8H13F3N4O — CID 103078537

IUPAC1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine
SMILESCn1cc(N)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-15-4-6(12)7(14-15)13-2-3-16-5-8(9,10)11/h4H,2-3,5,12H2,1H3,(H,13,14)
InChIKeyAXDGJEZUUKQBNI-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.99
Rot. Bonds5

About 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine

1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine (PubChem CID 103078537) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine.

Molecular Properties

Compound Name1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine
PubChem CID103078537
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine
SMILESCn1cc(N)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-15-4-6(12)7(14-15)13-2-3-16-5-8(9,10)11/h4H,2-3,5,12H2,1H3,(H,13,14)
InChIKeyAXDGJEZUUKQBNI-UHFFFAOYSA-N
XLogP0.99
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine?
The IUPAC name of 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine (CID 103078537) is 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine.
What is the SMILES notation for 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine?
The canonical SMILES for 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine is Cn1cc(N)c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine?
The InChIKey is AXDGJEZUUKQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-15-4-6(12)7(14-15)13-2-3-16-5-8(9,10)11/h4H,2-3,5,12H2,1H3,(H,13,14).
What are the key properties of 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine?
1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine has a molecular weight of 238.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine is sourced from PubChem (CID 103078537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).