1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone

C9H11F3N2O — CID 82698323

IUPAC1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCc1n[nH]c(CC)c1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-3-5-7(6(4-2)14-13-5)8(15)9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyCNNILXIUUPMJJL-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.28
Rot. Bonds3

About 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone

1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 82698323) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID82698323
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCc1n[nH]c(CC)c1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-3-5-7(6(4-2)14-13-5)8(15)9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyCNNILXIUUPMJJL-UHFFFAOYSA-N
XLogP2.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone (CID 82698323) is 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone is CCc1n[nH]c(CC)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is CNNILXIUUPMJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-3-5-7(6(4-2)14-13-5)8(15)9(10,11)12/h3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 220.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 82698323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).