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Home > Nitro Compounds > 1240570-45-9
1240570-45-9 | 1-[(4-tert-butylphenyl)methyl]-4-nitro-1H-pyrazole
CAS No: 1240570-45-9 Catalog No: AG00JV2D MDL No:MFCD16810778
Product Description
Catalog Number:
AG00JV2D
Chemical Name:
1-[(4-tert-butylphenyl)methyl]-4-nitro-1H-pyrazole
CAS Number:
1240570-45-9
Molecular Formula:
C14H17N3O2
Molecular Weight:
259.3037
MDL Number:
MFCD16810778
IUPAC Name:
1-[(4-tert-butylphenyl)methyl]-4-nitropyrazole
InChI:
InChI=1S/C14H17N3O2/c1-14(2,3)12-6-4-11(5-7-12)9-16-10-13(8-15-16)17(18)19/h4-8,10H,9H2,1-3H3
InChI Key:
RNMRUENHTUHHSL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cnn(c1)Cc1ccc(cc1)C(C)(C)C
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.132g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.309g/mol
Monoisotopic Mass:
259.132g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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