4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C12H12F3N3O — CID 115068762

IUPAC4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESNCCc1c[nH]n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)9-1-3-10(4-2-9)18-11(19)8(5-6-16)7-17-18/h1-4,7,17H,5-6,16H2
InChIKeyKAAYXSLIQGBEOY-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.69
Rot. Bonds3

About 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 115068762) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID115068762
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESNCCc1c[nH]n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)9-1-3-10(4-2-9)18-11(19)8(5-6-16)7-17-18/h1-4,7,17H,5-6,16H2
InChIKeyKAAYXSLIQGBEOY-UHFFFAOYSA-N
XLogP1.69
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068747
4-(aminomethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-3-one
CID 83882340
4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
CID 117123169
2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068749
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
4-(2-aminoethyl)-2-methyl-1H-pyrazol-3-one
CID 82651242
2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
CID 135790031
4-(3-aminopropyl)-2-(2-fluorophenyl)-1H-pyrazol-3-one
CID 83896489
2-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanamine
CID 82305490
2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethanamine
CID 147131024
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
CID 117123174

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 115068762) is 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is NCCc1c[nH]n(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is KAAYXSLIQGBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)9-1-3-10(4-2-9)18-11(19)8(5-6-16)7-17-18/h1-4,7,17H,5-6,16H2.
What are the key properties of 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).