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4-Amino-1-(2-fluoroethyl)-1H-pyrazole-5-carboxamide structure
4-Amino-1-(2-fluoroethyl)-1H-pyrazole-5-carboxamide structure

4-Amino-1-(2-fluoroethyl)-1H-pyrazole-5-carboxamide

Iupac Name:(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,
11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,
4-f]quinoline-1-carboxamide
CAS No.:164656-23-9
Molecular Weight:528.529719
1. Names and Identifiers
1.1 Name
4-Amino-1-(2-fluoroethyl)-1H-pyrazole-5-carboxamide
1.2 Synonyms

1429419-76-0 4-amino-1-(2-fluoroethyl)-1H-pyrazole-5-carboxamide AKOS025255501 EN300-232969 FCH2347906 STL415379 ZINC95098607

1.3 CAS No.
164656-23-9
1.4 CID
6918296
1.5 Molecular Formula
C13H22O4 (isomer)
1.6 Inchi
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
1.7 InChkey
JWJOTENAMICLJG-QWBYCMEYSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
2. 3D Conformer
3. Properties
3.1 Melting Point
242-250℃
3.2 Vapour
0mmHg at 25°C
3.3 Refractive Index
1.523
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:528.529719g/mol
  • Molecular Formula:C13H22O4
  • XLogP3-AA:5.4
  • Exact Mass:528.221147
  • Monoisotopic Mass:528.221147
  • Complexity:964
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:58.2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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