1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one

C14H14Cl2N2O — CID 103007346

IUPAC1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
SMILESCn1cc(CCC(=O)Cc2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C14H14Cl2N2O/c1-18-9-10(8-17-18)5-6-11(19)7-12-13(15)3-2-4-14(12)16/h2-4,8-9H,5-7H2,1H3
InChIKeyQXTZEDBQBVEYSL-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.47
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one

1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one (PubChem CID 103007346) has the molecular formula C14H14Cl2N2O and a molecular weight of 297.18 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
PubChem CID103007346
Molecular FormulaC14H14Cl2N2O
Molecular Weight297.18 g/mol
Exact Mass296.05
IUPAC Name1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
SMILESCn1cc(CCC(=O)Cc2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C14H14Cl2N2O/c1-18-9-10(8-17-18)5-6-11(19)7-12-13(15)3-2-4-14(12)16/h2-4,8-9H,5-7H2,1H3
InChIKeyQXTZEDBQBVEYSL-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-fluorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007848
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1-(1-methylpyrazol-4-yl)-5-pyridin-2-ylpentan-3-one
CID 103023920
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 22196071
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 111450825
1-(5-chlorofuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106691371

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one (CID 103007346) is 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one is Cn1cc(CCC(=O)Cc2c(Cl)cccc2Cl)cn1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one?
The InChIKey is QXTZEDBQBVEYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O/c1-18-9-10(8-17-18)5-6-11(19)7-12-13(15)3-2-4-14(12)16/h2-4,8-9H,5-7H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one?
1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one has a molecular weight of 297.18 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one is sourced from PubChem (CID 103007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).