2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone

C13H14ClN3O — CID 703693

IUPAC2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CNc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O/c1-9-7-10(2)17(16-9)13(18)8-15-12-6-4-3-5-11(12)14/h3-7,15H,8H2,1-2H3
InChIKeyWUKYUWPYLSXVEL-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.91
Rot. Bonds3

About 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 703693) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID703693
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CNc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O/c1-9-7-10(2)17(16-9)13(18)8-15-12-6-4-3-5-11(12)14/h3-7,15H,8H2,1-2H3
InChIKeyWUKYUWPYLSXVEL-UHFFFAOYSA-N
XLogP2.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-phenylpropanamide
CID 661785
3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one
CID 3891086
2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 12791875
1-(3,5-dimethylpyrazol-1-yl)-3-phenylpentan-1-one
CID 86062361
2-(2-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54810505
[2-(2-chloroanilino)acetyl] 2-(2-chloroanilino)acetate
CID 175490190
1-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-(2-chloroanilino)ethanone
CID 166236364
1-(3,5-dimethylpyrazol-1-yl)-2-(2-methoxyphenoxy)ethanone
CID 675703
2-(5-chloro-2-methylanilino)-N-(2-chlorophenyl)acetamide
CID 9102932
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]butanamide
CID 54810199
1-(2-chlorophenyl)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]urea
CID 6625488
2-(2-chloroanilino)-1-[4-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110111165

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 703693) is 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)CNc2ccccc2Cl)n1.
What is the InChIKey of 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is WUKYUWPYLSXVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-7-10(2)17(16-9)13(18)8-15-12-6-4-3-5-11(12)14/h3-7,15H,8H2,1-2H3.
What are the key properties of 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 263.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 703693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).