ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone

C17H25FN2O — CID 144700997

IUPACethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone
SMILESCC.CC.CC(=O)n1nc(-c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C13H13FN2O.2C2H6/c1-8-4-5-11(7-12(8)14)13-6-9(2)16(15-13)10(3)17;2*1-2/h4-7H,1-3H3;2*1-2H3
InChIKeyCRTASBRVSZDWAR-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.02
Rot. Bonds1

About ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone

ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone (PubChem CID 144700997) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone
PubChem CID144700997
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Nameethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone
SMILESCC.CC.CC(=O)n1nc(-c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C13H13FN2O.2C2H6/c1-8-4-5-11(7-12(8)14)13-6-9(2)16(15-13)10(3)17;2*1-2/h4-7H,1-3H3;2*1-2H3
InChIKeyCRTASBRVSZDWAR-UHFFFAOYSA-N
XLogP5.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-ethyl-3-fluorophenyl)-5-methylpyrazol-1-yl]ethanone
CID 130439709
N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123414218
2-(3-fluoro-4-methylphenyl)-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 115404395
3-(1-acetyl-5-methylpyrazol-3-yl)-1H-pyridin-2-one
CID 137148423
2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 22899602
3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
CID 22562223
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
5-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid
CID 78973945
1-[5-(3-fluoro-4-methylphenyl)furan-2-yl]ethanone
CID 62500345
5-fluoro-2-(3-fluoro-4-methylphenyl)benzoic acid
CID 53225548
5-(3-fluoro-4-methylphenyl)-1,3-dimethylpyrazole
CID 155276309
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone?
The IUPAC name of ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone (CID 144700997) is ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone.
What is the SMILES notation for ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone?
The canonical SMILES for ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone is CC.CC.CC(=O)n1nc(-c2ccc(C)c(F)c2)cc1C.
What is the InChIKey of ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone?
The InChIKey is CRTASBRVSZDWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O.2C2H6/c1-8-4-5-11(7-12(8)14)13-6-9(2)16(15-13)10(3)17;2*1-2/h4-7H,1-3H3;2*1-2H3.
What are the key properties of ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone?
ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone has a molecular weight of 292.40 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(3-fluoro-4-methylphenyl)-5-methylpyrazol-1-yl]ethanone is sourced from PubChem (CID 144700997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).