4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one

C15H15FN2O2 — CID 54402272

IUPAC4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one
SMILESC=C(C)Cn1[nH]c(C)c(C(=O)c2ccccc2F)c1=O
InChIInChI=1S/C15H15FN2O2/c1-9(2)8-18-15(20)13(10(3)17-18)14(19)11-6-4-5-7-12(11)16/h4-7,17H,1,8H2,2-3H3
InChIKeyVOGRPTFUXSZAHG-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.43
Rot. Bonds4

About 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one

4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one (PubChem CID 54402272) has the molecular formula C15H15FN2O2 and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one
PubChem CID54402272
Molecular FormulaC15H15FN2O2
Molecular Weight274.29 g/mol
Exact Mass274.11
IUPAC Name4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one
SMILESC=C(C)Cn1[nH]c(C)c(C(=O)c2ccccc2F)c1=O
InChIInChI=1S/C15H15FN2O2/c1-9(2)8-18-15(20)13(10(3)17-18)14(19)11-6-4-5-7-12(11)16/h4-7,17H,1,8H2,2-3H3
InChIKeyVOGRPTFUXSZAHG-UHFFFAOYSA-N
XLogP2.43
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
(4-fluoro-2,6-dimethylphenyl)-(2-fluorophenyl)methanone
CID 106876756
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
2-fluoro-N-[4-(2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl]benzamide
CID 154196668
2-fluoro-N-(2-fluorobenzoyl)-N-(2-methylprop-2-enyl)benzamide
CID 91711960
(2,6-dichlorophenyl)-(2-fluorophenyl)methanone
CID 13127035
(2-ethylphenyl)-(2-fluorophenyl)methanone
CID 83393999
1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
CID 130901661
5-bromo-1-[2-(2-fluorophenyl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83133045
3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342903
N-[4-(2-fluorobenzoyl)phenyl]acetamide
CID 43337973
2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 54113577

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one (CID 54402272) is 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one is C=C(C)Cn1[nH]c(C)c(C(=O)c2ccccc2F)c1=O.
What is the InChIKey of 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
The InChIKey is VOGRPTFUXSZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-9(2)8-18-15(20)13(10(3)17-18)14(19)11-6-4-5-7-12(11)16/h4-7,17H,1,8H2,2-3H3.
What are the key properties of 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one?
4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one has a molecular weight of 274.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorobenzoyl)-5-methyl-2-(2-methylprop-2-enyl)-1H-pyrazol-3-one is sourced from PubChem (CID 54402272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).