AG003Q0Q

447401-91-4 | ethyl 1-ethylpyrazole-4-carboxylate

AG003Q0Q

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CAS Number	447401-91-4
Catalog Number	AG003Q0Q(AGN-PC-01MMP2)
Chemical Name	ethyl 1-ethylpyrazole-4-carboxylate
IUPAC Name	ethyl 1-ethylpyrazole-4-carboxylate
InChI	InChI=1S/C8H12N2O2/c1-3-10-6-7(5-9-10)8(11)12-4-2/h5-6H,3-4H2,1-2H3
InChI Key	XDGRKQJBBYAGQA-UHFFFAOYSA-N
MDL Number	MFCD16620009
Molecular Formula	C8H12N2O2
Molecular Weight	168.1931
SMILES	O=C(C1=CN(CC)N=C1)OCC
Synonyms	Ethyl 1-Ethylpyrazole-4-carboxylate, 447401-91-4, ethyl 1-ethyl-1H-pyrazole-4-carboxylate, 1H-Pyrazole-4-carboxylic acid, 1-ethyl-, ethyl ester, SCHEMBL3383513, KS-00000BRM, XDGRKQJBBYAGQA-UHFFFAOYSA-N, Ethyl1-Ethylpyrazole-4-carboxylate, 6650AJ, MFCD16620009, ZINC83601980, AKOS017409163, TRA0044612, ethyl 1-ethyl-1H-pyrazol-4-carboxylate, CS-11549, SY024516, FT-0751520, MFCD16620009 (95%), C8H12N2O2,

Complexity	161
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.09g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	168.196g/mol
Monoisotopic Mass	168.09g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	44.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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