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128537-60-0 | 1H-Pyrazole-5-carboxylic acid, 4-bromo-1-(1,1-dimethylethyl)-3-methyl-
CAS No: 128537-60-0 Catalog No: AG000Y5X MDL No:MFCD00662684
Product Description
Catalog Number:
AG000Y5X
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 4-bromo-1-(1,1-dimethylethyl)-3-methyl-
CAS Number:
128537-60-0
Molecular Formula:
C9H13BrN2O2
Molecular Weight:
261.1157
MDL Number:
MFCD00662684
IUPAC Name:
4-bromo-2-tert-butyl-5-methylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C9H13BrN2O2/c1-5-6(10)7(8(13)14)12(11-5)9(2,3)4/h1-4H3,(H,13,14)
InChI Key:
NFYDYPPBOBZBRB-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(Br)c(nn1C(C)(C)C)C
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.016g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.119g/mol
Monoisotopic Mass:
260.016g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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