Home Carboxys 1-isobutyl-1H-pyrazole-5-carboxylic acid

1-isobutyl-1H-pyrazole-5-carboxylic acid

CAS No.:
1006493-85-1
Catalog Number:
AG00JEVN
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
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Product Description
Catalog Number:
AG00JEVN
Chemical Name:
1-isobutyl-1H-pyrazole-5-carboxylic acid
CAS Number:
1006493-85-1
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
MDL Number:
MFCD06805234
IUPAC Name:
2-(2-methylpropyl)pyrazole-3-carboxylic acid
InChI:
InChI=1S/C8H12N2O2/c1-6(2)5-10-7(8(11)12)3-4-9-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChI Key:
XTWDDHNVKGTPLR-UHFFFAOYSA-N
SMILES:
CC(Cn1nccc1C(=O)O)C
Properties
Complexity:
170  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.09g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
168.196g/mol
Monoisotopic Mass:
168.09g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Properties