1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone

C12H12ClN3O — CID 82868499

IUPAC1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(CC(=O)c2ccc(Cl)cc2N)n1
InChIInChI=1S/C12H12ClN3O/c1-16-5-4-9(15-16)7-12(17)10-3-2-8(13)6-11(10)14/h2-6H,7,14H2,1H3
InChIKeyCHVIMPBTAHJTDY-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.08
Rot. Bonds3

About 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone

1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone (PubChem CID 82868499) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
PubChem CID82868499
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(CC(=O)c2ccc(Cl)cc2N)n1
InChIInChI=1S/C12H12ClN3O/c1-16-5-4-9(15-16)7-12(17)10-3-2-8(13)6-11(10)14/h2-6H,7,14H2,1H3
InChIKeyCHVIMPBTAHJTDY-UHFFFAOYSA-N
XLogP2.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.08
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-(4-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868497
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
2-(1-methylpyrazol-3-yl)-1-(2,4,5-trimethoxyphenyl)ethanone
CID 115793115
1-(2-amino-4-chlorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 64915581
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870331
2,4-dichloro-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452287
1-(2,3-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793097
1-(2-amino-4-chlorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 105405269
2-(1-methylpyrazol-3-yl)-1-(4-methyl-3-pyridinyl)ethanone
CID 114877704
1-(6-chloro-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869841
1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
CID 116577667

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone (CID 82868499) is 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone is Cn1ccc(CC(=O)c2ccc(Cl)cc2N)n1.
What is the InChIKey of 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is CHVIMPBTAHJTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16-5-4-9(15-16)7-12(17)10-3-2-8(13)6-11(10)14/h2-6H,7,14H2,1H3.
What are the key properties of 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone?
1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 82868499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).