1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone

C14H13F3N2O — CID 70791404

IUPAC1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nn1C
InChIInChI=1S/C14H13F3N2O/c1-3-11-8-12(18-19(11)2)9-4-6-10(7-5-9)13(20)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyPDQKEBRUBYQINY-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone

1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 70791404) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone
PubChem CID70791404
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nn1C
InChIInChI=1S/C14H13F3N2O/c1-3-11-8-12(18-19(11)2)9-4-6-10(7-5-9)13(20)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyPDQKEBRUBYQINY-UHFFFAOYSA-N
XLogP3.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone (CID 70791404) is 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone is CCc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nn1C.
What is the InChIKey of 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is PDQKEBRUBYQINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-3-11-8-12(18-19(11)2)9-4-6-10(7-5-9)13(20)14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone?
1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 282.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 70791404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).