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251658-55-6 | 1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-1-(4-nitrophenyl)-
CAS No: 251658-55-6 Catalog No: AG002QPH MDL No:MFCD04115074
Product Description
Catalog Number:
AG002QPH
Chemical Name:
1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-1-(4-nitrophenyl)-
CAS Number:
251658-55-6
Molecular Formula:
C13H16N4O2
Molecular Weight:
260.2917
MDL Number:
MFCD04115074
IUPAC Name:
5-tert-butyl-2-(4-nitrophenyl)pyrazol-3-amine
InChI:
InChI=1S/C13H16N4O2/c1-13(2,3)11-8-12(14)16(15-11)9-4-6-10(7-5-9)17(18)19/h4-8H,14H2,1-3H3
InChI Key:
WVQSWOBETMRYCD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)n1nc(cc1N)C(C)(C)C
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.127g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.297g/mol
Monoisotopic Mass:
260.127g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
89.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| 5-Amino-3-tert-butyl-1-(4-nitrophenyl)-1H-pyrazole forms hydrogen-bonded sheets of alternating R2(2)(20) and R6(6)(32) rings. | Acta crystallographica. Section C, Crystal structure communications 20040301 |
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