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1H-Pyrazole-4,5-dione, 3-[4-(4-morpholinyl)phenyl]-,4-[(4-chlorophenyl)hydrazone] structure
1H-Pyrazole-4,5-dione, 3-[4-(4-morpholinyl)phenyl]-,4-[(4-chlorophenyl)hydrazone] structure

1H-Pyrazole-4,5-dione, 3-[4-(4-morpholinyl)phenyl]-,4-[(4-chlorophenyl)hydrazone]

Iupac Name:N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CAS No.: 1213269-23-8
Molecular Weight:494.98
Modify Date.: 2021-08-10 17:57
1. Names and Identifiers
1.1 Name
1H-Pyrazole-4,5-dione, 3-[4-(4-morpholinyl)phenyl]-,4-[(4-chlorophenyl)hydrazone]
1.2 CAS No.
1213269-23-8
1.3 CID
44607530
1.4 Molecular Formula
C26H31FN10 (isomer)
1.5 Inchi
InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
1.6 InChkey
ITTRLTNMFYIYPA-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC
1.8 Isomers Smiles
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC
2. Properties
3.1 PSA
95.34000
3.1 logP
5.27620
3. Computational chemical data
  • Molecular Weight: 494.98g/mol
  • Molecular Formula: C26H31FN10
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.2
  • Exact Mass: 494.1833164
  • Monoisotopic Mass: 494.1833164
  • Complexity: 694
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 91.8
  • Heavy Atom Count: 35
  • 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: AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgIQAAAACA7BkiY/1pfIFACoADV3dACCiCkxI+AJ2CAvbdiObqPE+dvfPCju1BvY6KeQUAMAAACAAgAAEAAAAQAEAAAgAAAAAAAAAA==
5. Realated Product Infomation