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16314-74-2 | 1H-Pyrazole-3,4,5-tricarboxylic acid, 3-ethyl 4,5-dimethyl ester
CAS No: 16314-74-2 Catalog No: AG001TTS MDL No:
Product Description
Catalog Number:
AG001TTS
Chemical Name:
1H-Pyrazole-3,4,5-tricarboxylic acid, 3-ethyl 4,5-dimethyl ester
CAS Number:
16314-74-2
Molecular Formula:
C10H12N2O6
Molecular Weight:
256.2121
IUPAC Name:
3-O-ethyl 4-O,5-O-dimethyl 1H-pyrazole-3,4,5-tricarboxylate
InChI:
InChI=1S/C10H12N2O6/c1-4-18-10(15)7-5(8(13)16-2)6(11-12-7)9(14)17-3/h4H2,1-3H3,(H,11,12)
InChI Key:
DDEGDFCVEXYTJM-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1n[nH]c(c1C(=O)OC)C(=O)OC
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.07g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.214g/mol
Monoisotopic Mass:
256.07g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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