2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one

C11H13N3O — CID 141069345

IUPAC2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one
SMILESNc1ccc(CCN2N=CCC2=O)cc1
InChIInChI=1S/C11H13N3O/c12-10-3-1-9(2-4-10)6-8-14-11(15)5-7-13-14/h1-4,7H,5-6,8,12H2
InChIKeyMNLSWYIIFZDYDA-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.03
Rot. Bonds3

About 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one

2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one (PubChem CID 141069345) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one
PubChem CID141069345
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one
SMILESNc1ccc(CCN2N=CCC2=O)cc1
InChIInChI=1S/C11H13N3O/c12-10-3-1-9(2-4-10)6-8-14-11(15)5-7-13-14/h1-4,7H,5-6,8,12H2
InChIKeyMNLSWYIIFZDYDA-UHFFFAOYSA-N
XLogP1.03
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione
CID 43519640
1-[2-(4-aminophenyl)ethyl]pyrrolidin-2-one
CID 10584340
3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one
CID 10703476
5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one
CID 131881019
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
1-[2-(4-aminophenyl)ethyl]pyrrolidin-3-ol
CID 62941498
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
1-[2-(4-aminophenyl)ethyl]-6-fluoro-3,4-dihydroquinolin-2-one
CID 43519642
4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
CID 63596462
4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
CID 63595398
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one (CID 141069345) is 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one is Nc1ccc(CCN2N=CCC2=O)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one?
The InChIKey is MNLSWYIIFZDYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c12-10-3-1-9(2-4-10)6-8-14-11(15)5-7-13-14/h1-4,7H,5-6,8,12H2.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one?
2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one has a molecular weight of 203.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one is sourced from PubChem (CID 141069345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).