200,000+ products from a single source!
sales@angenechem.com
100957-85-5 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-
CAS No: 100957-85-5 Catalog No: AG0003AR MDL No:MFCD02090479
Product Description
Catalog Number:
AG0003AR
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-
CAS Number:
100957-85-5
Molecular Formula:
C15H18N2O2
Molecular Weight:
258.3156
MDL Number:
MFCD02090479
IUPAC Name:
2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChI Key:
IJXYLILRNVOJNF-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(nn1Cc1ccccc1)C(C)(C)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.137g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.321g/mol
Monoisotopic Mass:
258.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.