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

C14H16Cl2N2O — CID 172433349

IUPAC4-[2-(2,6-dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
SMILESCCCC1=C(C(=O)NN1)CCC2=C(C=CC=C2Cl)Cl
InChIInChI=1S/C14H16Cl2N2O/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)
InChIKeyIUANQWMBFNBJIH-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.40
Rot. Bonds5

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

4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one (PubChem CID 172433349) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
PubChem CID172433349
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name4-[2-(2,6-dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
SMILESCCCC1=C(C(=O)NN1)CCC2=C(C=CC=C2Cl)Cl
InChIInChI=1S/C14H16Cl2N2O/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)
InChIKeyIUANQWMBFNBJIH-UHFFFAOYSA-N
XLogP4.40
TPSA41.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity360

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-[(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
3-[(2,6-dichlorophenyl)methyl]-4,5-dihydro-1H-pyrrolo[1,2-b]pyrazole-2,6-dione
CID 172433374
4-[(2,6-Dichlorophenyl)methyl]-1,2-dimethyl-5-propylpyrazol-3-one
CID 172433488
4-[(2,6-dichlorophenyl)methyl]-2-(2-phenylethyl)-5-propyl-1H-pyrazol-3-one
CID 172433518
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-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one (CID 172433349) is 4-[2-(2,6-dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one is CCCC1=C(C(=O)NN1)CCC2=C(C=CC=C2Cl)Cl.
What is the InChIKey of 4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
The InChIKey is IUANQWMBFNBJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/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-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one?
4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one has a molecular weight of 299.20 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 172433349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).