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2-(cyclopropylmethoxy)-n-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide structure
2-(cyclopropylmethoxy)-n-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide structure

2-(cyclopropylmethoxy)-n-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

Iupac Name:4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CAS No.: 142761-11-3
Molecular Weight:263.38
Modify Date.: 2021-08-10 18:34
1. Names and Identifiers
1.1 Name
2-(cyclopropylmethoxy)-n-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
1.2 Synonyms

2-(cyclopropylmethoxy)-n-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)propanamide MCULE-8274417855 MOLPORT-027-650-115 Z851152374

1.3 CAS No.
142761-11-3
1.4 CID
12018336
1.5 Molecular Formula
C17H22N2O4 (isomer)
1.6 Inchi
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
1.7 InChkey
KYYIDSXMWOZKMP-HNNXBMFYSA-N
1.8 Canonical Smiles
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
1.9 Isomers Smiles
CN(C)C[C@@H](C1=CC=C(C=C1)O)C2(CCCCC2)O
2. Properties
3.1 Melting point
208-213℃
3.1 Refractive index
1.573
3.1 Precise Quality
263.18900
3.1 PSA
43.70000
3.1 logP
2.73260
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight: 263.38g/mol
  • Molecular Formula: C17H22N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.6
  • Exact Mass: 263.188529040
  • Monoisotopic Mass: 263.188529040
  • Complexity: 266
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 43.7
  • Heavy Atom Count: 19
  • Defined Atom Stereocenter Count: 1
  • 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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