Home > Compound List > Compound details
103755-57-3 molecular structure
click picture or here to close

3-(4-aminophenyl)-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 38164
Molecular Formular: C9H9N3O
Molecular Mass: 175.18726
Monoisotopic Mass: 175.07456192
SMILES and InChIs

SMILES:
c1cc(ccc1N)C1=NNC(=O)C1
Canonical SMILES:
O=C1NN=C(C1)c1ccc(cc1)N
InChI:
InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
InChIKey:
GTLROTJOCPBZQQ-UHFFFAOYSA-N

Cite this record

CBID:38164 http://www.chembase.cn/molecule-38164.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-aminophenyl)-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
5-(4-aminophenyl)-2,4-dihydropyrazol-3-one
Synonyms
5-(4-Aminophenyl)-2,4-dihydro-3H-pyrazol-3-one
5-(4-Aminophenyl)-2,4-dihydro-3H-pyrazol-3-one
CAS Number
103755-57-3
MDL Number
MFCD08059837
MFCD11099534
PubChem SID
161001471
PubChem CID
25220855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.71436  H Acceptors
H Donor LogD (pH = 5.5) -0.18750273 
LogD (pH = 7.4) 0.23158413  Log P 0.24075368 
Molar Refractivity 49.7846 cm3 Polarizability 18.192886 Å3
Polar Surface Area 67.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C9H9N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00471 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle