(2E)-3-[1-benzyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid

識別子と物理属性

CAS No.	956505-56-9
分子式	C17H14N2O2S
平均分子量	310.4 g/mol
単同位体質量	310.07759887 g/mol
SMILES	O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIKey	QPXDCSBPVLLSLU-CMDGGOBGSA-N
PubChem CID	2554530
ChEMBL	CHEMBL1402395
EC No.	993-050-6

XLogP	3.2
極性表面積	83.4
水素結合供与体数	1
水素結合受容体数	4
回転可能結合数	5
重原子数	22
形式電荷	0
複雑度	409
溶解度	42.5 [ug/mL] (The mean of the results at pH 7.4)

GHS 分類	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)