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122609-00-1 | 1H-Pyrazole-3-carboxylic acid, butyl ester
CAS No: 122609-00-1 Catalog No: AG0017JN MDL No:
Product Description
Catalog Number:
AG0017JN
Chemical Name:
1H-Pyrazole-3-carboxylic acid, butyl ester
CAS Number:
122609-00-1
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
IUPAC Name:
butyl 1H-pyrazole-5-carboxylate
InChI:
InChI=1S/C8H12N2O2/c1-2-3-6-12-8(11)7-4-5-9-10-7/h4-5H,2-3,6H2,1H3,(H,9,10)
InChI Key:
QFFIYHQSONBHJM-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1cc[nH]n1
Properties
Complexity:
150
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:
5
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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