4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one

C14H16ClFN2O — CID 172435480

IUPAC4-[2-(2-chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
SMILESCCCC1=C(C(=O)NN1)CCC2=C(C=CC=C2Cl)F
InChIInChI=1S/C14H16ClFN2O/c1-2-4-13-10(14(19)18-17-13)8-7-9-11(15)5-3-6-12(9)16/h3,5-6H,2,4,7-8H2,1H3,(H2,17,18,19)
InChIKeyVWQBKHBZFSNZFJ-UHFFFAOYSA-N
MW282.74 g/mol
LogP3.90
Rot. Bonds5

About 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one

4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one (PubChem CID 172435480) has the molecular formula C14H16ClFN2O and a molecular weight of 282.74 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
PubChem CID172435480
Molecular FormulaC14H16ClFN2O
Molecular Weight282.74 g/mol
Exact Mass282.09
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
SMILESCCCC1=C(C(=O)NN1)CCC2=C(C=CC=C2Cl)F
InChIInChI=1S/C14H16ClFN2O/c1-2-4-13-10(14(19)18-17-13)8-7-9-11(15)5-3-6-12(9)16/h3,5-6H,2,4,7-8H2,1H3,(H2,17,18,19)
InChIKeyVWQBKHBZFSNZFJ-UHFFFAOYSA-N
XLogP3.90
TPSA41.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity372

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 2910934
2-chloro-N'-[2-(trifluoroacetyl)cyclopent-1-en-1-yl]benzohydrazide
CID 3739152
2-[(3-Chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 653608
5-[(3-Chlorophenyl)methyl]-1,2-dihydropyrazol-3-one
CID 464239
4-Benzyl-1,2-dihydro-5-methyl-3H-pyrazol-3-one
CID 6922806
2-[(4-Chloro-phenyl)-(3-hydroxy-5-propyl-1H-pyrazol-4-yl)-methyl]-malononitrile
CID 3156486
3-(2-chlorophenyl)-1H-pyrazol-5-ol
CID 705264
4-(4-Chlorobenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10754974
4-(2-chlorobenzenecarboximidoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 136491943
4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172433349
4-[(2-Fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 172433667
4-[2-(2,4-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172434059

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one (CID 172435480) is 4-[2-(2-chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one is CCCC1=C(C(=O)NN1)CCC2=C(C=CC=C2Cl)F.
What is the InChIKey of 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
The InChIKey is VWQBKHBZFSNZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-2-4-13-10(14(19)18-17-13)8-7-9-11(15)5-3-6-12(9)16/h3,5-6H,2,4,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one has a molecular weight of 282.74 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-Chloro-6-fluorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 172435480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).