Home Carboxys 1-methyl-5-(methylsulfanyl)-1H-pyrazole-4-carboxylic acid

1-methyl-5-(methylsulfanyl)-1H-pyrazole-4-carboxylic acid

CAS No.:
1365941-10-1
Catalog Number:
AG01AV32
Molecular Formula:
C6H8N2O2S
Molecular Weight:
172.2049
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Product Description
Catalog Number:
AG01AV32
Chemical Name:
1-methyl-5-(methylsulfanyl)-1H-pyrazole-4-carboxylic acid
CAS Number:
1365941-10-1
Molecular Formula:
C6H8N2O2S
Molecular Weight:
172.2049
MDL Number:
MFCD21647263
IUPAC Name:
1-methyl-5-methylsulfanylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C6H8N2O2S/c1-8-5(11-2)4(3-7-8)6(9)10/h3H,1-2H3,(H,9,10)
InChI Key:
LRJYTVGIPZEDAY-UHFFFAOYSA-N
SMILES:
CSc1n(C)ncc1C(=O)O
Properties
Complexity:
165  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.031g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
172.202g/mol
Monoisotopic Mass:
172.031g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Properties