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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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).