1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone

C8H11FN2O — CID 146989934

IUPAC1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(C)F)n[nH]c1C
InChIInChI=1S/C8H11FN2O/c1-4(9)8-7(6(3)12)5(2)10-11-8/h4H,1-3H3,(H,10,11)
InChIKeyAPZKDOZOZSFNCS-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.95
Rot. Bonds2

About 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone

1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone (PubChem CID 146989934) has the molecular formula C8H11FN2O and a molecular weight of 170.19 g/mol. Its IUPAC name is 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
PubChem CID146989934
Molecular FormulaC8H11FN2O
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(C)F)n[nH]c1C
InChIInChI=1S/C8H11FN2O/c1-4(9)8-7(6(3)12)5(2)10-11-8/h4H,1-3H3,(H,10,11)
InChIKeyAPZKDOZOZSFNCS-UHFFFAOYSA-N
XLogP1.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone (CID 146989934) is 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(C(C)F)n[nH]c1C.
What is the InChIKey of 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The InChIKey is APZKDOZOZSFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O/c1-4(9)8-7(6(3)12)5(2)10-11-8/h4H,1-3H3,(H,10,11).
What are the key properties of 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 170.19 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-fluoroethyl)-5-methyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 146989934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).