1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one

C8H10F3N3O — CID 65360487

IUPAC1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one
SMILESCn1ncc(C(=O)CCC(F)(F)F)c1N
InChIInChI=1S/C8H10F3N3O/c1-14-7(12)5(4-13-14)6(15)2-3-8(9,10)11/h4H,2-3,12H2,1H3
InChIKeyOCAJSJVUCHRBAA-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.53
Rot. Bonds3

About 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one

1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 65360487) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one
PubChem CID65360487
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one
SMILESCn1ncc(C(=O)CCC(F)(F)F)c1N
InChIInChI=1S/C8H10F3N3O/c1-14-7(12)5(4-13-14)6(15)2-3-8(9,10)11/h4H,2-3,12H2,1H3
InChIKeyOCAJSJVUCHRBAA-UHFFFAOYSA-N
XLogP1.53
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.53
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-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one (CID 65360487) is 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one is Cn1ncc(C(=O)CCC(F)(F)F)c1N.
What is the InChIKey of 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is OCAJSJVUCHRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-14-7(12)5(4-13-14)6(15)2-3-8(9,10)11/h4H,2-3,12H2,1H3.
What are the key properties of 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one?
1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 221.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-methylpyrazol-4-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 65360487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).