1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one

C14H16Cl2N2O — CID 122703772

IUPAC1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCCC(=O)N1N=C(C)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O/c1-3-4-14(19)18-13(7-9(2)17-18)11-6-5-10(15)8-12(11)16/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyWSUOCXUYTGZGCQ-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.44
Rot. Bonds3

About 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one

1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one (PubChem CID 122703772) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one
PubChem CID122703772
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCCC(=O)N1N=C(C)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O/c1-3-4-14(19)18-13(7-9(2)17-18)11-6-5-10(15)8-12(11)16/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyWSUOCXUYTGZGCQ-UHFFFAOYSA-N
XLogP4.44
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one (CID 122703772) is 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one is CCCC(=O)N1N=C(C)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one?
The InChIKey is WSUOCXUYTGZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-3-4-14(19)18-13(7-9(2)17-18)11-6-5-10(15)8-12(11)16/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one?
1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one has a molecular weight of 299.20 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)-5-methyl-3,4-dihydropyrazol-2-yl]butan-1-one is sourced from PubChem (CID 122703772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).