Home Carboxys 1H-Pyrazole-3-carboxylicacid,4-methyl-,methylester(9CI)

1H-Pyrazole-3-carboxylicacid,4-methyl-,methylester(9CI)

CAS No.:
68809-58-5
Catalog Number:
AG00FGD6
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
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Product Description
Catalog Number:
AG00FGD6
Chemical Name:
1H-Pyrazole-3-carboxylicacid,4-methyl-,methylester(9CI)
CAS Number:
68809-58-5
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
MDL Number:
MFCD00159649
IUPAC Name:
methyl 4-methyl-1H-pyrazole-5-carboxylate
InChI:
InChI=1S/C6H8N2O2/c1-4-3-7-8-5(4)6(9)10-2/h3H,1-2H3,(H,7,8)
InChI Key:
IFXPRADXZJOPEQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1n[nH]cc1C
Properties
Complexity:
138  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.059g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
140.142g/mol
Monoisotopic Mass:
140.059g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Literature
Title Journal
New bimetallic complexes of late transition metals involving pyrazole-bridged bis N-heterocyclic carbene ligands. Dalton transactions (Cambridge, England : 2003) 20080128
Properties