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1H-Pyrazole, 4-pentyl- structure
1H-Pyrazole, 4-pentyl- structure

1H-Pyrazole, 4-pentyl-

Iupac Name:3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CAS No.:170729-80-3
Molecular Weight:534.426662
1. Names and Identifiers
1.1 Name
1H-Pyrazole, 4-pentyl-
1.2 CAS No.
170729-80-3
1.3 CID
135413536
1.4 Molecular Formula
C18H27N3O8 (isomer)
1.5 Inchi
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
1.6 InChkey
ATALOFNDEOCMKK-OITMNORJSA-N
1.7 Canonical Smiles
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
1.8 Isomers Smiles
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
2. Properties
2.1 Density
1.037
2.2 Melting Point
244-246°C
2.3 Boiling Point
417.6°C at 760 mmHg
2.4 Refractive Index
1.564
2.5 Flash Point
172°C
2.6 Alpha
D25 +69° (c = 1.00 in methanol)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:534.426662g/mol
  • Molecular Formula:C18H27N3O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:534.15018768
  • Monoisotopic Mass:534.15018768
  • Complexity:810
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:75.2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:3
  • 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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