AG00ANI3

1533442-31-7 | 1H-Pyrazole-3-carboxylic acid, 5-iodo-, Methyl ester

AG00ANI3

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CAS Number	1533442-31-7
Catalog Number	AG00ANI3(AGN-PC-0WCL8O)
Chemical Name	1H-Pyrazole-3-carboxylic acid, 5-iodo-, Methyl ester
IUPAC Name	methyl 5-iodo-1H-pyrazole-3-carboxylate
InChI	InChI=1S/C5H5IN2O2/c1-10-5(9)3-2-4(6)8-7-3/h2H,1H3,(H,7,8)
InChI Key	IMAPLGQOWUWXGL-UHFFFAOYSA-N
MDL Number	MFCD28166292
Molecular Formula	C5H5IN2O2
Molecular Weight	252.0099
SMILES	O=C(C1=NNC(I)=C1)OC
Synonyms	methyl 5-iodo-1H-pyrazole-3-carboxylate, 1533442-31-7, SCHEMBL15555211, IMAPLGQOWUWXGL-UHFFFAOYSA-N, KS-000006GK, MFCD28166292, ZINC219002773, FCH2910034, AK171461, AS-52206, CS-0048975, 1H-Pyrazole-3-carboxylic acid, 5-iodo-, Methyl ester,

Complexity	142
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	251.94g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	252.011g/mol
Monoisotopic Mass	251.94g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	55A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

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

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