CC1=CC(=CC2=C1N=C(OC2=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)I
CAS: 736995-63-4
Name: 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
SMILES: CC1=CC(=CC2=C1N=C(OC2=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)I

Molecular Processing

Molecular formula
C17H9BrClIN4O2
Molecular weight
543.55
Exact mass
541.8642
XLogP
4.76
TPSA
73.81
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
26
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.059
Molar refractivity
110.8

Supplementary Information

InChIKey: ZJUQAMFSOPQGKH-UHFFFAOYSA-N
Synonyme
736995-63-42-[5-Bromo-2-(3-chloro-pyridin-2-yl)-2H-pyrazol-3-yl]-6-iodo-8-methyl-benzo[d][1,3]oxazin-4-one2-[3-bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazol-5-yl]-6-iodo-8-methyl-4H-3,1-benzoxazin-4-one2-[5-bromo-2-(3-chloropyridin-2-yl)pyrazol-3-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-oneMFCD24386142SCHEMBL959396SCHEMBL30466603ZJUQAMFSOPQGKH-UHFFFAOYSA-NDTXSID7011199362-(3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl)-6-iodo-8-methyl-4H-benzo[d][1,3]oxazin-4-one2-[3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl]-6-iodo-8-methyl-4H-3,1-benzoxazin-4-one
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