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

C11H19F3N4O — CID 66025476

IUPAC3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H19F3N4O/c1-7(2)18-10(9(15)8(3)17-18)16-4-5-19-6-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyNEOREBKWMRLFSH-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.35
Rot. Bonds6

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

3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine (PubChem CID 66025476) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
PubChem CID66025476
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC Name3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H19F3N4O/c1-7(2)18-10(9(15)8(3)17-18)16-4-5-19-6-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyNEOREBKWMRLFSH-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine (CID 66025476) is 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCCOCC(F)(F)F)c1N.
What is the InChIKey of 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The InChIKey is NEOREBKWMRLFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c1-7(2)18-10(9(15)8(3)17-18)16-4-5-19-6-11(12,13)14/h7,16H,4-6,15H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
3-methyl-1-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 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine is sourced from PubChem (CID 66025476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).