1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine

C16H21F3N4O — CID 178043690

IUPAC1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine
SMILESCc1ccc(OCCN(C)C(Cn2cc(N)cn2)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N4O/c1-12-3-5-14(6-4-12)24-8-7-22(2)15(16(17,18)19)11-23-10-13(20)9-21-23/h3-6,9-10,15H,7-8,11,20H2,1-2H3
InChIKeyCLPUQTMWYAFMEJ-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.72
Rot. Bonds7

About 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine

1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine (PubChem CID 178043690) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine
PubChem CID178043690
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine
SMILESCc1ccc(OCCN(C)C(Cn2cc(N)cn2)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N4O/c1-12-3-5-14(6-4-12)24-8-7-22(2)15(16(17,18)19)11-23-10-13(20)9-21-23/h3-6,9-10,15H,7-8,11,20H2,1-2H3
InChIKeyCLPUQTMWYAFMEJ-UHFFFAOYSA-N
XLogP2.72
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine?
The IUPAC name of 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine (CID 178043690) is 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine.
What is the SMILES notation for 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine?
The canonical SMILES for 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine is Cc1ccc(OCCN(C)C(Cn2cc(N)cn2)C(F)(F)F)cc1.
What is the InChIKey of 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine?
The InChIKey is CLPUQTMWYAFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-12-3-5-14(6-4-12)24-8-7-22(2)15(16(17,18)19)11-23-10-13(20)9-21-23/h3-6,9-10,15H,7-8,11,20H2,1-2H3.
What are the key properties of 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine?
1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine has a molecular weight of 342.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,3-trifluoro-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propyl]pyrazol-4-amine is sourced from PubChem (CID 178043690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).