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88398-72-5 | 1H-Pyrazole-3-carboxylic acid, 5-ethyl-1-methyl-, methyl ester
CAS No: 88398-72-5 Catalog No: AG004IB1 MDL No:
Product Description
Catalog Number:
AG004IB1
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-ethyl-1-methyl-, methyl ester
CAS Number:
88398-72-5
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
IUPAC Name:
methyl 5-ethyl-1-methylpyrazole-3-carboxylate
InChI:
InChI=1S/C8H12N2O2/c1-4-6-5-7(8(11)12-3)9-10(6)2/h5H,4H2,1-3H3
InChI Key:
ODDYYVJKFBWQFL-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(c(c1)CC)C
Properties
Complexity:
172
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:
0
Isotope Atom Count:
0
Molecular Weight:
168.196g/mol
Monoisotopic Mass:
168.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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