COC1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC(=CC=C3)[N+](=O)[O-])I
名称: 4-iodo-1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)pyrazole
SMILES: COC1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC(=CC=C3)[N+](=O)[O-])I

Molecular Processing

Molecular formula
C17H14IN3O3
Molecular weight
435.22
Exact mass
435.008
XLogP
4.12
TPSA
70.19
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
24
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.118
Molar refractivity
99.13

Supplementary Information

InChIKey: MMSXIKWSFCMEFL-UHFFFAOYSA-N
同義語
SCHEMBL1847739MMSXIKWSFCMEFL-UHFFFAOYSA-N4-iodo-1-(4-methoxybenzyl)-3-(3-nitrophenyl)-1H-pyrazole
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