CID 42216099
PubChem CID
42216099
Structure
Molecular Formula
Status
Non-live
Molecular Weight
434.5 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]azanium
InChI=1S/C25H28FN5O/c1-16-8-6-7-9-23(16)31-14-20(13-27-17(2)21-15-30(4)28-18(21)3)25(29-31)19-10-11-24(32-5)22(26)12-19/h6-12,14-15,17,27H,13H2,1-5H3/p+1/t17-/m0/s1
UOJQKWWDGSAGPA-KRWDZBQOSA-O
CC1=CC=CC=C1N2C=C(C(=N2)C3=CC(=C(C=C3)OC)F)C[NH2+][C@@H](C)C4=CN(N=C4C)C
C25H29FN5O+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
434.5 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
434.23561373 g/mol
Property Name
Monoisotopic Mass
Property Value
434.23561373 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.5 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
597
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS