A 83-01

CAT: 0127-BUP13303-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13303-03Size:25 mg

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CAS Number

909910-43-6

Synonyms

ALK5 Inhibitor IV, A8301

Purity

=95%

Smiles

Cc1cccc(n1)-c1nn(cc1-c1ccnc2ccccc12)C(=S)Nc1ccccc1

Chemical Information

A-83-01

3-(6-methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide is an organic molecular entity.

CAS Number	909910-43-6
PubChem CID	16218924
IUPAC Name	3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
Molecular Formula	C25H19N5S
Molecular Weight	421.5
XLogP	5
Topological Polar Surface Area	87.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	609

SMILES

CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5

InChI

InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)

InChIKey

HIJMSZGHKQPPJS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 909910-43-6

CID: 16218924

Formula: C25H19N5S

MW: 421.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	421.5
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	421.13611680
Monoisotopic Mass	421.13611680
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	609
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
254482-01	A 83-01
RG-A261379-01	A-83-01