ORL1 antagonist 1

CAT: 0127-BUP12499-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12499-01Size:5 mg

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CAS Number

1174985-59-1

Purity

=95%

Smiles

CC1=C(N(N=C1CNC2CCCC2)C3=C(Cl)C=CC=N3)C=4C=CC=NC4

Chemical Information

ORL1 antagonist 1

CAS Number	1174985-59-1
PubChem CID	44143417
IUPAC Name	N-[[1-(3-chloro-2-pyridinyl)-4-methyl-5-pyridin-3-ylpyrazol-3-yl]methyl]cyclopentanamine
Molecular Formula	C20H22ClN5
Molecular Weight	367.9
XLogP	3.4
Topological Polar Surface Area	55.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	444

SMILES

CC1=C(N(N=C1CNC2CCCC2)C3=C(C=CC=N3)Cl)C4=CN=CC=C4

InChI

InChI=1S/C20H22ClN5/c1-14-18(13-24-16-7-2-3-8-16)25-26(20-17(21)9-5-11-23-20)19(14)15-6-4-10-22-12-15/h4-6,9-12,16,24H,2-3,7-8,13H2,1H3

InChIKey

GZENXSQONSXYLR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1174985-59-1

CID: 44143417

Formula: C20H22ClN5

MW: 367.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	367.9
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	367.1563734
Monoisotopic Mass	367.1563734
Topological Polar Surface Area	55.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	444
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