FKK 100mg

CAT: 0628-A20791-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A20791-100Size:100 mg

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CAS Number

78299-79-3

Chemical Information

2,3-Dihydro-7-methyl-9-phenyl-1H-pyrazolo(1,2-a)indazolium

structure given in first source

CAS Number	78299-79-3
PubChem CID	132844
IUPAC Name	7-methyl-5-phenyl-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-4-ium;bromide;hydrate
Molecular Formula	C17H19BrN2O
Molecular Weight	347.2
Topological Polar Surface Area	9.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	323

SMILES

CC1=CC2=C(C=C1)N3CCC[N+]3=C2C4=CC=CC=C4.O.[Br-]

InChI

InChI=1S/C17H17N2.BrH.H2O/c1-13-8-9-16-15(12-13)17(14-6-3-2-4-7-14)19-11-5-10-18(16)19;;/h2-4,6-9,12H,5,10-11H2,1H3;1H;1H2/q+1;;/p-1

InChIKey

QMEOEOBNKLHQJB-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 78299-79-3

CID: 132844

Formula: C17H19BrN2O

MW: 347.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	347.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	346.06808
Monoisotopic Mass	346.06808
Topological Polar Surface Area	9.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	323
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes