2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone

C13H11Cl3N2O — CID 114979116

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
SMILESCc1nn(C)c(CC(=O)c2cccc(Cl)c2Cl)c1Cl
InChIInChI=1S/C13H11Cl3N2O/c1-7-12(15)10(18(2)17-7)6-11(19)8-4-3-5-9(14)13(8)16/h3-5H,6H2,1-2H3
InChIKeyISBJKQPNFGVQNO-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.11
Rot. Bonds3

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone (PubChem CID 114979116) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
PubChem CID114979116
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
SMILESCc1nn(C)c(CC(=O)c2cccc(Cl)c2Cl)c1Cl
InChIInChI=1S/C13H11Cl3N2O/c1-7-12(15)10(18(2)17-7)6-11(19)8-4-3-5-9(14)13(8)16/h3-5H,6H2,1-2H3
InChIKeyISBJKQPNFGVQNO-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
CID 114980588
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273633
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanone
CID 114979149
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790359
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 114979273
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 114979194
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 114979332
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 114979204
1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 114979201
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 103448080
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone (CID 114979116) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone is Cc1nn(C)c(CC(=O)c2cccc(Cl)c2Cl)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone?
The InChIKey is ISBJKQPNFGVQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c1-7-12(15)10(18(2)17-7)6-11(19)8-4-3-5-9(14)13(8)16/h3-5H,6H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone has a molecular weight of 317.60 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone is sourced from PubChem (CID 114979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).