Home Carboxys 1-butyl-3-methyl-1H-pyrazole-4-carboxylic acid

1-butyl-3-methyl-1H-pyrazole-4-carboxylic acid

CAS No.:
113100-46-2
Catalog Number:
AG01ACW2
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
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Product Description
Catalog Number:
AG01ACW2
Chemical Name:
1-butyl-3-methyl-1H-pyrazole-4-carboxylic acid
CAS Number:
113100-46-2
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
MDL Number:
MFCD14609679
IUPAC Name:
1-butyl-3-methylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C9H14N2O2/c1-3-4-5-11-6-8(9(12)13)7(2)10-11/h6H,3-5H2,1-2H3,(H,12,13)
InChI Key:
NWLGJRFMXACACK-UHFFFAOYSA-N
SMILES:
CCCCn1nc(c(c1)C(=O)O)C
Properties
Complexity:
185  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.106g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
182.223g/mol
Monoisotopic Mass:
182.106g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3  
Properties