1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

C13H13FN2O — CID 103007220

IUPAC1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cccc(F)c2)cn1
InChIInChI=1S/C13H13FN2O/c1-16-9-10(8-15-16)5-6-13(17)11-3-2-4-12(14)7-11/h2-4,7-9H,5-6H2,1H3
InChIKeyLUBHABDBOUSTIG-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.37
Rot. Bonds4

About 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 103007220) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID103007220
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cccc(F)c2)cn1
InChIInChI=1S/C13H13FN2O/c1-16-9-10(8-15-16)5-6-13(17)11-3-2-4-12(14)7-11/h2-4,7-9H,5-6H2,1H3
InChIKeyLUBHABDBOUSTIG-UHFFFAOYSA-N
XLogP2.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
CID 62643371
1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007457
1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
3-(1-methylpyrazol-4-yl)-1-pyridin-3-ylpropan-1-one
CID 103007248
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023677
1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024078
1-(6-bromonaphthalen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023893
3-(3-fluorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 91785576
1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023937
1-(2,6-difluoro-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024061
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
CID 62613793
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726448

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 103007220) is 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)c2cccc(F)c2)cn1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is LUBHABDBOUSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-16-9-10(8-15-16)5-6-13(17)11-3-2-4-12(14)7-11/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 232.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 103007220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).