KR-33493 50mg

CAT: 0628-A12197-50Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0628-A12197-50Size:50 mg

Selected

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

Quick Request Actions

CAS Number

1021497-97-1

Chemical Information

4-[[2-[(4-Bromophenyl)thio]acetyl]amino]-1-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid

CAS Number	1021497-97-1
PubChem CID	25009726
IUPAC Name	4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
Molecular Formula	C20H18BrN3O3S
Molecular Weight	460.3
XLogP	4.6
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	28
Formal Charge	0
Complexity	525

SMILES

C1=CC=C(C=C1)CCN2C=C(C(=N2)C(=O)O)NC(=O)CSC3=CC=C(C=C3)Br

InChI

InChI=1S/C20H18BrN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27)

InChIKey

ZRLJEHIUGYTTSZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1021497-97-1

CID: 25009726

Formula: C20H18BrN3O3S

MW: 460.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	460.3
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	459.02523
Monoisotopic Mass	459.02523
Topological Polar Surface Area	110 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	525
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