1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone

C12H10F3N3O — CID 158783845

IUPAC1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(N)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H10F3N3O/c1-7(19)8-2-4-9(5-3-8)18-6-10(16)11(17-18)12(13,14)15/h2-6H,16H2,1H3
InChIKeyBUHRSJUBMCSKGP-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.68
Rot. Bonds2

About 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone

1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone (PubChem CID 158783845) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
PubChem CID158783845
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(N)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H10F3N3O/c1-7(19)8-2-4-9(5-3-8)18-6-10(16)11(17-18)12(13,14)15/h2-6H,16H2,1H3
InChIKeyBUHRSJUBMCSKGP-UHFFFAOYSA-N
XLogP2.68
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone (CID 158783845) is 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cc(N)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
The InChIKey is BUHRSJUBMCSKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-7(19)8-2-4-9(5-3-8)18-6-10(16)11(17-18)12(13,14)15/h2-6H,16H2,1H3.
What are the key properties of 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone has a molecular weight of 269.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 158783845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).