1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine

C11H19F3N4O — CID 66012728

IUPAC1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H19F3N4O/c1-7(2)9-8(15)10(18(3)17-9)16-4-5-19-6-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyHDUYTXWIXOBNNK-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.12
Rot. Bonds6

About 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine

1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine (PubChem CID 66012728) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
PubChem CID66012728
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC Name1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H19F3N4O/c1-7(2)9-8(15)10(18(3)17-9)16-4-5-19-6-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyHDUYTXWIXOBNNK-UHFFFAOYSA-N
XLogP2.12
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.12
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-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The IUPAC name of 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine (CID 66012728) is 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine is CC(C)c1nn(C)c(NCCOCC(F)(F)F)c1N.
What is the InChIKey of 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The InChIKey is HDUYTXWIXOBNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c1-7(2)9-8(15)10(18(3)17-9)16-4-5-19-6-11(12,13)14/h7,16H,4-6,15H2,1-3H3.
What are the key properties of 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine has a molecular weight of 280.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine is sourced from PubChem (CID 66012728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).