MSC2530818

CAT: 0926-IAD42359-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-IAD42359-02Size:50 mg

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CAS Number

1883423-59-3

MDL Number

MFCD31382190

Smiles

CC1=C2C=C (C=NC2=NN1) C (=O) N3CCCC3C4=CC=C (C=C4) Cl

Molecular Formula

C18H17ClN4O

Molecular Weight

340.81 g/mol

Controlled

Chemical Information

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

CAS Number	1883423-59-3
PubChem CID	118879529
IUPAC Name	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
Molecular Formula	C18H17ClN4O
Molecular Weight	340.8
XLogP	3.3
Topological Polar Surface Area	61.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	468

SMILES

CC1=C2C=C(C=NC2=NN1)C(=O)N3CCC[C@H]3C4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1

InChIKey

ODRITQGYYWHQGM-INIZCTEOSA-N

Chemical Structure

2D Structure

CAS: 1883423-59-3

CID: 118879529

Formula: C18H17ClN4O

MW: 340.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	340.8
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	340.1090889
Monoisotopic Mass	340.1090889
Topological Polar Surface Area	61.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	468
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes