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306937-03-1 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(4-fluorophenyl)methyl]-
CAS No: 306937-03-1 Catalog No: AG0030YB MDL No:
Product Description
Catalog Number:
AG0030YB
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(4-fluorophenyl)methyl]-
CAS Number:
306937-03-1
Molecular Formula:
C15H17FN2O2
Molecular Weight:
276.3061
IUPAC Name:
5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
InChI:
InChI=1S/C15H17FN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,19,20)
InChI Key:
DFFYYFSXOTVZPQ-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)Cn1nc(cc1C(=O)O)C(C)(C)C
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.127g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.311g/mol
Monoisotopic Mass:
276.127g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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