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175276-98-9 | 1H-Pyrazole-5-carboxylic acid, 4-bromo-1-ethyl-3-methyl-, methyl ester
CAS No: 175276-98-9 Catalog No: AG0020RI MDL No:MFCD00173775
Product Description
Catalog Number:
AG0020RI
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 4-bromo-1-ethyl-3-methyl-, methyl ester
CAS Number:
175276-98-9
Molecular Formula:
C8H11BrN2O2
Molecular Weight:
247.0891
MDL Number:
MFCD00173775
IUPAC Name:
methyl 4-bromo-2-ethyl-5-methylpyrazole-3-carboxylate
InChI:
InChI=1S/C8H11BrN2O2/c1-4-11-7(8(12)13-3)6(9)5(2)10-11/h4H2,1-3H3
InChI Key:
RGVRHHCTCUKRLZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1n(CC)nc(c1Br)C
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.092g/mol
Monoisotopic Mass:
246g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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