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

C13H15N3O — CID 3758949

IUPAC1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2cccc(N)c2)n1
InChIInChI=1S/C13H15N3O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8,14H2,1-2H3
InChIKeyDUEWUNYSGOOXBJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.97
Rot. Bonds3

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

1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 3758949) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID3758949
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2cccc(N)c2)n1
InChIInChI=1S/C13H15N3O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8,14H2,1-2H3
InChIKeyDUEWUNYSGOOXBJ-UHFFFAOYSA-N
XLogP1.97
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.97
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-methyl-N-(1-naphthyl)-3-propyl-1H-pyrazole-5-carboxamide
CID 850765
N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
1-Phenyl-2-(1H-pyrazol-1-yl)ethanone
CID 2766375
1-methyl-1H-indazole-3-carboxamide
CID 21699713
N-[4-(4-fluorobenzoyl)phenyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
CID 985877
1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide
CID 985879
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-nitrophenyl)-1-ethanone
CID 3580069
1-(4-Chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 5163692
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
CID 5794107
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
CID 6018480
1-ethyl-5-methyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 25855841
3-N,5-N-dimethyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 135318894

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 3758949) is 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)c2cccc(N)c2)n1.
What is the InChIKey of 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is DUEWUNYSGOOXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8,14H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 229.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 3758949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).