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1318758-42-7 | 1H-Pyrazole-5-carboxylic acid, 3-formyl-1-methyl-, ethyl ester
CAS No: 1318758-42-7 Catalog No: AG000ZUL MDL No:
Product Description
Catalog Number:
AG000ZUL
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-formyl-1-methyl-, ethyl ester
CAS Number:
1318758-42-7
Molecular Formula:
C8H10N2O3
Molecular Weight:
182.1766
IUPAC Name:
ethyl 5-formyl-2-methylpyrazole-3-carboxylate
InChI:
InChI=1S/C8H10N2O3/c1-3-13-8(12)7-4-6(5-11)9-10(7)2/h4-5H,3H2,1-2H3
InChI Key:
MPICOIXRDHVAPP-UHFFFAOYSA-N
SMILES:
Cn1nc(cc1C(=O)OCC)C=O
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.069g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.179g/mol
Monoisotopic Mass:
182.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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