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867380-73-2 | 1H-Pyrazol-5-amine, 1-[2,5-bis(heptyloxy)phenyl]-3-(1,1-dimethylethyl)-
CAS No: 867380-73-2 Catalog No: AG004NBE MDL No:
Product Description
Catalog Number:
AG004NBE
Chemical Name:
1H-Pyrazol-5-amine, 1-[2,5-bis(heptyloxy)phenyl]-3-(1,1-dimethylethyl)-
CAS Number:
867380-73-2
Molecular Formula:
C27H45N3O2
Molecular Weight:
443.6651
IUPAC Name:
5-tert-butyl-2-(2,5-diheptoxyphenyl)pyrazol-3-amine
InChI:
InChI=1S/C27H45N3O2/c1-6-8-10-12-14-18-31-22-16-17-24(32-19-15-13-11-9-7-2)23(20-22)30-26(28)21-25(29-30)27(3,4)5/h16-17,20-21H,6-15,18-19,28H2,1-5H3
InChI Key:
LQJFPSWBMSUNKO-UHFFFAOYSA-N
SMILES:
CCCCCCCOc1ccc(c(c1)n1nc(cc1N)C(C)(C)C)OCCCCCCC
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.351g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.676g/mol
Monoisotopic Mass:
443.351g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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