MSC-4106

CAT: 0607-BA9128-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA9128-25Size:25 mg

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CAS Number

2738542-58-8

Form

A solid

Molecular Formula

C18H12F3N3O2

Molecular Weight

359.30

Shipping Conditions

Blue ice

Storage Conditions

Tightly sealed and desiccated at -20°C.

Chemical Information

2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

CAS Number	2738542-58-8
PubChem CID	157037366
IUPAC Name	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
Molecular Formula	C18H12F3N3O2
Molecular Weight	359.3
XLogP	4.1
Topological Polar Surface Area	60.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	550

SMILES

CN1C=C2C3=C(C=CC(=C3)C(=O)O)N(C2=N1)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)

InChIKey

HUSMWXZHQVTDRU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2738542-58-8

CID: 157037366

Formula: C18H12F3N3O2

MW: 359.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.3
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	359.08816112
Monoisotopic Mass	359.08816112
Topological Polar Surface Area	60.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	550
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