1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone

C7H8F3N3O — CID 59957244

IUPAC1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(C)c1N
InChIInChI=1S/C7H8F3N3O/c1-3(14)4-5(7(8,9)10)12-13(2)6(4)11/h11H2,1-2H3
InChIKeyPWDJIYPHKDMNLL-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.22
Rot. Bonds1

About 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone

1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 59957244) has the molecular formula C7H8F3N3O and a molecular weight of 207.16 g/mol. Its IUPAC name is 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID59957244
Molecular FormulaC7H8F3N3O
Molecular Weight207.16 g/mol
Exact Mass207.06
IUPAC Name1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(C)c1N
InChIInChI=1S/C7H8F3N3O/c1-3(14)4-5(7(8,9)10)12-13(2)6(4)11/h11H2,1-2H3
InChIKeyPWDJIYPHKDMNLL-UHFFFAOYSA-N
XLogP1.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 59957244) is 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)F)nn(C)c1N.
What is the InChIKey of 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is PWDJIYPHKDMNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-3(14)4-5(7(8,9)10)12-13(2)6(4)11/h11H2,1-2H3.
What are the key properties of 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 207.16 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 59957244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).