3-amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
Basic information
- CAS
4149-06-8- Standard SMILES
NC1=NN(c2ccccc2)C(=O)C1- InChIKey
LPOVZHYARSAVIZ-UHFFFAOYSA-N- Molecular formula
- C9H9N3O
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.07456192
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
- IUPAC
- 5-amino-2-phenyl-4H-pyrazol-3-one
- English name
- 3-Amino-1-phenyl-2-pyrazolin-5-one
- Molecular formula
- C9H9N3O
- Molecular weight
- 175.19
Names & synonyms
3-amino-1-phenyl-4,5-dihydro-1h-pyrazol-5-one3-APDPO cpdRefChem:9111213-amino-1-phenyl-2-pyrazolin-5-one4149-06-83-Amino-1-phenyl-1H-pyrazol-5(4H)-one5-amino-2-phenyl-4H-pyrazol-3-one3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-phenyl-5-Amino-2-phenyl-2,4-dihydro-3H-pyrazol-3-oneMFCD000031371-Phenyl-3-amino-2-pyrazolin-5-oneMLS002637685
Show more names
AKOS 92620AKOS BBS-00007006TIMTEC-BB SBB0037913-amino-1-phenyl-5-pyrazolon3-Amino-1-phenyl-1H-pyrazol-5(4H)3-Amino-1-phenyl-2-pyrazolin-5-one,93%3-Amino-1-phenyl-2-pyrazolin-5-one >
3H-Pyrazol-3-one, 2,4-dihydro-5-amino-2-phenyl-NSC33365-Pyrazolone, 3-amino-1-phenyl-EINECS 223-974-0BRN 0153681AI3-61273TimTec1_0010232,4-Dihydro-5-amino-2-phenyl-3H-pyrazol-3-one
Database identifiers
- CAS
4149-06-8- PubChem CID
- 77794
- DTXSID
DTXSID50194382- ChEMBL
CHEMBL1872892- Nikkaji
- J37.340K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Melting point
- 210 · 210-215 °C (dec.)(lit.)
- Boiling point
- 306.48 °C · 306.48°C (rough estimate)
- Density
- 1.2065 · 1.2065 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 3.38 · 3.38±0.50(Predicted)
- color
- White to Brown to Dark purple
- BRN
- 153681 · 153681
- CAS DataBase Reference
- 4149 · 4149-06-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi,Xn
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- UR0393500
- hs_code
- 2933119000
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-Amino-1-phenyl-2-pyrazolin-5-one is mainly used as a raw material for the synthesis of other organic compounds or as a hair conditioner, additive for dyeing or bleaching. Commonly used in chemical analysis research.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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