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Home Halogens 1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid

1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid

CAS No.:
882227-05-6
Catalog Number:
AG019IES
Molecular Formula:
C12H11ClN2O2
Molecular Weight:
250.6809
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Product Description
Catalog Number:
AG019IES
Chemical Name:
1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CAS Number:
882227-05-6
Molecular Formula:
C12H11ClN2O2
Molecular Weight:
250.6809
MDL Number:
MFCD04621512
IUPAC Name:
1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)
InChI Key:
CVLDMRYLTARUHO-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(C)nn(c1Cl)Cc1ccccc1
Properties
Complexity:
282  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.051g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
250.682g/mol
Monoisotopic Mass:
250.051g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties