5-amino-2,4-dihydro-3H-pyrazol-3-one
Basic information
- CAS
5833-31-8- Standard SMILES
NC1=NNC(=O)C1- InChIKey
UELIBMUMKLRTKJ-UHFFFAOYSA-N- Molecular formula
- C3H5N3O
- Average molar mass
- 99.09 g/mol
- Monoisotopic mass
- 99.04326179
Names & identifiers
- Preferred name
- 5-amino-2,4-dihydro-3H-pyrazol-3-one
- IUPAC
- 3-amino-1,4-dihydropyrazol-5-one
- English name
- 3-Amino-5-hydroxypyrazole
- Molecular formula
- C3H5N3O
- Molecular weight
- 99.09
Names & synonyms
5-Amino-2,4-dihydro-3H-pyrazol-3-oneNSC 34806EINECS 228-095-6RefChem:101918228-095-66126-22-33-amino-1H-pyrazol-5(4H)-one3-amino-1,4-dihydropyrazol-5-one3-amino-2-pyrazolin-5-one5833-31-83H-Pyrazol-3-one, 5-amino-2,4-dihydro-NSC34806
Show more names
3-AMINO-1H-PYRAZOL-5-OL5-amino-1H-pyrazol-3-olNSC 30480NSC 505655-AMINO-3-PYRAZOLOL5-AMINOPYRAZOL-3-OLTIMTEC-BB SBB0055315-AMINO-3-PYRAZOLONE3-AMino-5-pyrazolone
MFCD010840033H-Pyrazol-3-one,4-dihydro-iminopyrazolinoneNSC304803-amino-4,5-dihydro-1H-pyrazol-5-one3H-Pyrazol-3-one der.SCHEMBL2470443SCHEMBL8911551
Database identifiers
- CAS
5833-31-8、6126-22-3- PubChem CID
- 73538
- DTXSID
DTXSID30973899- EC Number
- 228-095-6
- Nikkaji
- J227.308J
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 214 °C · 214 °C (dec.) (lit.)
- Boiling point
- 185.55 °C · 185.55°C (rough estimate)
- Density
- 1.3131 · 1.3131 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly, Heated)
- form
- Crystalline Powder
- pka
- 12.37 · 12.37±0.40(Predicted)
- color
- Yellow-beige to beige-brown
- BRN
- 507793 · 507793
- InChI
- InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)
- InChIKey
- QZBGOTVBHYKUDS-UHFFFAOYSA-N
- SMILES
- N1=C(N)CC(=O)N1
- CAS DataBase Reference
- 6126 · 6126-22-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesAmino-substituted heterocyclic compound with moderate alanine racemase inhibitory activity.
Uses3-Amino-5-hydroxypyrazole was used in the synthesis of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide and heteroaromatic 3-hydroxy-5,6-diphenylpyrazolo[3,4-b]pyridines.
General DescriptionMolecular and vibrational structure of 3-amino-5-hydroxypyrazole was investigated by density functional method.
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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