4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one

C9H11F3N2O — CID 146261021

IUPAC4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one
SMILESCC(=O)CCc1ccnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-7(15)2-3-8-4-5-13-14(8)6-9(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyPNXMXNRCBADNKU-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.97
Rot. Bonds4

About 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one

4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one (PubChem CID 146261021) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one
PubChem CID146261021
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one
SMILESCC(=O)CCc1ccnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-7(15)2-3-8-4-5-13-14(8)6-9(10,11)12/h4-5H,2-3,6H2,1H3
InChIKeyPNXMXNRCBADNKU-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one?
The IUPAC name of 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one (CID 146261021) is 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one is CC(=O)CCc1ccnn1CC(F)(F)F.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one?
The InChIKey is PNXMXNRCBADNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-7(15)2-3-8-4-5-13-14(8)6-9(10,11)12/h4-5H,2-3,6H2,1H3.
What are the key properties of 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one?
4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one has a molecular weight of 220.19 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]butan-2-one is sourced from PubChem (CID 146261021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).