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

C13H13Cl2N3O — CID 116609859

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)c2cc(Cl)c(N)c(Cl)c2)n(C)n1
InChIInChI=1S/C13H13Cl2N3O/c1-7-3-9(18(2)17-7)6-12(19)8-4-10(14)13(16)11(15)5-8/h3-5H,6,16H2,1-2H3
InChIKeyKCVQXHXNXSZAMB-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.04
Rot. Bonds3

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

1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone (PubChem CID 116609859) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
PubChem CID116609859
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)c2cc(Cl)c(N)c(Cl)c2)n(C)n1
InChIInChI=1S/C13H13Cl2N3O/c1-7-3-9(18(2)17-7)6-12(19)8-4-10(14)13(16)11(15)5-8/h3-5H,6,16H2,1-2H3
InChIKeyKCVQXHXNXSZAMB-UHFFFAOYSA-N
XLogP3.04
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 113336903
1-(2,4-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 114978828
1-(2-chloro-3-methylphenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 114978978
2-(2,5-dimethylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114978856
1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116609952
2-(2,5-dimethylpyrazol-3-yl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105108355
N-[(2-chlorophenyl)methyl]-2-(2,5-dimethylpyrazol-3-yl)acetamide
CID 110851373
1-(3,4-dichlorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 81491473
2-(2,5-dimethylpyrazol-3-yl)-N-methylacetamide
CID 167145716
2-(2,5-dimethylpyrazol-3-yl)-1-(thiadiazol-5-yl)ethanone
CID 105108396
1-(4-amino-3,5-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116609921
5-chloro-1-(2,5-dimethylpyrazol-3-yl)pentan-2-one
CID 66044438

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone (CID 116609859) is 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone is Cc1cc(CC(=O)c2cc(Cl)c(N)c(Cl)c2)n(C)n1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
The InChIKey is KCVQXHXNXSZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-7-3-9(18(2)17-7)6-12(19)8-4-10(14)13(16)11(15)5-8/h3-5H,6,16H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone has a molecular weight of 298.17 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116609859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).