YGSY2P-IN-1

CAT: 0926-QWD00397-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-QWD00397-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2415003-97-1

Smiles

CC (=O) C1=CC=C (C=C1) NC (=O) C2=CC (=CC=C2) Br

Molecular Formula

C16H11F3N2O4

Molecular Weight

352.26 g/mol

Controlled

Chemical Information

yGsy2p-IN-1

CAS Number	2415003-97-1
PubChem CID	146673157
IUPAC Name	4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
Molecular Formula	C16H11F3N2O4
Molecular Weight	352.26
XLogP	3
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	25
Formal Charge	0
Complexity	459

SMILES

C1=CC(=CC=C1C2=C(NN=C2C3=C(C(=C(C=C3)O)O)O)C(F)(F)F)O

InChI

InChI=1S/C16H11F3N2O4/c17-16(18,19)15-11(7-1-3-8(22)4-2-7)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,22-25H,(H,20,21)

InChIKey

ZGYXFHLAPGZNDW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2415003-97-1

CID: 146673157

Formula: C16H11F3N2O4

MW: 352.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.26
XLogP3	3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	352.06709132
Monoisotopic Mass	352.06709132
Topological Polar Surface Area	110 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	459
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	1
Compound Is Canonicalized	Yes

Catalog	Name
OF59775-01	1,1,1,1,1-Kestoheptaose
OK59466-01	1,1,1,1-Kestohexose
IFA69273-01	1-Iodobicyclo[1.1.1]pentane
DFA88480-01	1-Bromobicyclo[1.1.1]pentane
AAA91800	1,1,1-Trichloroacetone
FT77421-01	1,1,1-Trifluorobutane
FT78177-01	1,1,1-Trifluoronitroethane
OK32473-01	1,1,1-Kestopentaose
QEA91330-01	1,1'- (Bicyclo[1.1.1]pentane-1,3-diyl) diethanone
FB33678-01	1,1'-Bicyclo[1,1,1]pentane-1,3-dicarboxylic acid