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Home> Encyclopedia >   /  Central Nervous System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
3-amino-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide structure
3-amino-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide structure

3-amino-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide

Iupac Name:2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CAS No.:111974-72-2
Molecular Weight:383.51
1. Names and Identifiers
1.1 Name
3-amino-N-(3-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
1.2 Synonyms

1H-Pyrazole-5-carboxamide, 3-amino-N-(3-fluorophenyl)-1-methyl-

1.3 CAS No.
111974-72-2
1.4 CID
5281025
1.5 Molecular Formula
C12H20N4O (isomer)
1.6 Inchi
InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
1.7 InChkey
ZTHJULTYCAQOIJ-WXXKFALUSA-N
1.8 Canonical Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O
1.9 Isomers Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
2. Properties
2.1 Density
1.26±0.1 g/cm3(Predicted)
2.2 Melting Point
174-176°C
2.3 Boiling Point
451.0±40.0 °C(Predicted)
2.4 Vapour
3.22E-13mmHg at 25°C
3. Safety and Handling
3.1 Risk Statements
22-50/53-52/53-39/23/24/25-23/24/25-11
3.2 Safety Statements
60-61-45-36/37-16
3.3 HazardClass
3
3.3 Transport
HAZARD
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:383.51g/mol
  • Molecular Formula:C12H20N4O
  • Compound Is Canonicalized:True
  • Exact Mass:383.167
  • Monoisotopic Mass:383.167
  • Complexity:496
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:73.6A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAABQAAAHgQACAAADAjh2AYxwYMABgig AiZiZACCAAEgChAJiBwoZJgLcKKgmZGXIAhggAC7yAcQgAAOAAAAAAAEAQAAAAAAAAgCAAAAAAAA AA==
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