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158001-18-4 | 1H-Pyrazole-4-carbonitrile, 5-amino-1-(1,1-dimethylethyl)-3-(phenylmethyl)-
CAS No: 158001-18-4 Catalog No: AG001PVR MDL No:
Product Description
Catalog Number:
AG001PVR
Chemical Name:
1H-Pyrazole-4-carbonitrile, 5-amino-1-(1,1-dimethylethyl)-3-(phenylmethyl)-
CAS Number:
158001-18-4
Molecular Formula:
C15H18N4
Molecular Weight:
254.3302
IUPAC Name:
5-amino-3-benzyl-1-tert-butylpyrazole-4-carbonitrile
InChI:
InChI=1S/C15H18N4/c1-15(2,3)19-14(17)12(10-16)13(18-19)9-11-7-5-4-6-8-11/h4-8H,9,17H2,1-3H3
InChI Key:
BUSKUEBIZUJLMJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(Cc2ccccc2)nn(c1N)C(C)(C)C
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.153g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.337g/mol
Monoisotopic Mass:
254.153g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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