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1150164-50-3 | 1H-Pyrazole-4-carboxylic acid, 5-(1,1-dimethylethyl)-1-phenyl-, methyl ester
CAS No: 1150164-50-3 Catalog No: AG000FOS MDL No:MFCD12026019
Product Description
Catalog Number:
AG000FOS
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 5-(1,1-dimethylethyl)-1-phenyl-, methyl ester
CAS Number:
1150164-50-3
Molecular Formula:
C15H18N2O2
Molecular Weight:
258.3156
MDL Number:
MFCD12026019
IUPAC Name:
methyl 5-tert-butyl-1-phenylpyrazole-4-carboxylate
InChI:
InChI=1S/C15H18N2O2/c1-15(2,3)13-12(14(18)19-4)10-16-17(13)11-8-6-5-7-9-11/h5-10H,1-4H3
InChI Key:
GHVOXYXDHFHPKX-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnn(c1C(C)(C)C)c1ccccc1
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:
0
Isotope Atom Count:
0
Molecular Weight:
258.321g/mol
Monoisotopic Mass:
258.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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