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306936-99-2 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(2,4,6-trimethylphenyl)methyl]-, ethyl ester
CAS No: 306936-99-2 Catalog No: AG0030YE MDL No:MFCD01571363
Product Description
Catalog Number:
AG0030YE
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(2,4,6-trimethylphenyl)methyl]-, ethyl ester
CAS Number:
306936-99-2
Molecular Formula:
C20H28N2O2
Molecular Weight:
328.4485
MDL Number:
MFCD01571363
IUPAC Name:
ethyl 5-tert-butyl-2-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate
InChI:
InChI=1S/C20H28N2O2/c1-8-24-19(23)17-11-18(20(5,6)7)21-22(17)12-16-14(3)9-13(2)10-15(16)4/h9-11H,8,12H2,1-7H3
InChI Key:
FAOFWPUQYMFDIC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(nn1Cc1c(C)cc(cc1C)C)C(C)(C)C
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.215g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.456g/mol
Monoisotopic Mass:
328.215g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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