5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one

C11H10ClFN2O — CID 118538046

IUPAC5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1c(-c2ccc(F)cc2Cl)[nH]n(C)c1=O
InChIInChI=1S/C11H10ClFN2O/c1-6-10(14-15(2)11(6)16)8-4-3-7(13)5-9(8)12/h3-5,14H,1-2H3
InChIKeyKBJKQFIUDFFDTH-UHFFFAOYSA-N
MW240.66 g/mol
LogP2.48
Rot. Bonds1

About 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one

5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 118538046) has the molecular formula C11H10ClFN2O and a molecular weight of 240.66 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID118538046
Molecular FormulaC11H10ClFN2O
Molecular Weight240.66 g/mol
Exact Mass240.05
IUPAC Name5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1c(-c2ccc(F)cc2Cl)[nH]n(C)c1=O
InChIInChI=1S/C11H10ClFN2O/c1-6-10(14-15(2)11(6)16)8-4-3-7(13)5-9(8)12/h3-5,14H,1-2H3
InChIKeyKBJKQFIUDFFDTH-UHFFFAOYSA-N
XLogP2.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-{[(2-chlorobenzyl)amino]methylene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3752156
3-(2-chlorophenyl)-1H-pyrazol-5-ol
CID 705264
5-(4-Chloro-phenyl)-2-methyl-2H-pyrazol-3-ol
CID 23150870
4-{[(4-chlorobenzyl)amino]methylene}-2-methyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1476911
4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172435480
4-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 172435879
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
5-(4-chloro-2-fluorophenyl)-1-methyl-1H-pyrazol-3-ol
CID 22481079
5-(4-Fluorophenyl)-1-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 21867277
1-[(4-chlorophenyl)methyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
CID 66022758
4-[(2-Chloro-6-fluorophenyl)methyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 34363600
3-(4-chloro-2-fluorophenyl)-5-hydroxy-1H-pyrazole
CID 11321827

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one (CID 118538046) is 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one is Cc1c(-c2ccc(F)cc2Cl)[nH]n(C)c1=O.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is KBJKQFIUDFFDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O/c1-6-10(14-15(2)11(6)16)8-4-3-7(13)5-9(8)12/h3-5,14H,1-2H3.
What are the key properties of 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one?
5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 240.66 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).