1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H20ClN3O — CID 116581933

IUPAC1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C16H20ClN3O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)11-5-6-15(18)14(17)9-11/h5-9,13H,3-4,10,18H2,1-2H3
InChIKeyJLRTZHWYZZGYEM-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.91
Rot. Bonds6

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

1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 116581933) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID116581933
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C16H20ClN3O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)11-5-6-15(18)14(17)9-11/h5-9,13H,3-4,10,18H2,1-2H3
InChIKeyJLRTZHWYZZGYEM-UHFFFAOYSA-N
XLogP3.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.91
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-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
1-(3,5-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976128
1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64783545
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976178
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
CID 103214153
1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone
CID 116581952
1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64785269
1-[5-(aminomethyl)furan-2-yl]-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116590162
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 116581933) is 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2ccc(N)c(Cl)c2)n1.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is JLRTZHWYZZGYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)11-5-6-15(18)14(17)9-11/h5-9,13H,3-4,10,18H2,1-2H3.
What are the key properties of 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 305.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116581933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).