N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide

C18H11F3N6O3S — CID 54596474

IUPACN-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3snnc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11F3N6O3S/c1-26-13(8-16(24-26)18(19,20)21)11-4-2-9(6-14(11)27(29)30)17(28)22-10-3-5-15-12(7-10)23-25-31-15/h2-8H,1H3,(H,22,28)
InChIKeyNRQKDJFVJUEBBO-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.27
Rot. Bonds4

About N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide

N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide (PubChem CID 54596474) has the molecular formula C18H11F3N6O3S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide
PubChem CID54596474
Molecular FormulaC18H11F3N6O3S
Molecular Weight448.39 g/mol
Exact Mass448.06
IUPAC NameN-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3snnc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11F3N6O3S/c1-26-13(8-16(24-26)18(19,20)21)11-4-2-9(6-14(11)27(29)30)17(28)22-10-3-5-15-12(7-10)23-25-31-15/h2-8H,1H3,(H,22,28)
InChIKeyNRQKDJFVJUEBBO-UHFFFAOYSA-N
XLogP4.27
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
4-ethyl-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,2-thiazole-5-carboxamide
CID 90393649
2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 90393863
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 90395928
4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 90393685
N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 46261955
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 17013766
N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 90393640
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
4-methyl-N-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]benzamide
CID 58487503
1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea
CID 46261952
4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
CID 146622032

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide (CID 54596474) is N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide is Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3snnc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide?
The InChIKey is NRQKDJFVJUEBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O3S/c1-26-13(8-16(24-26)18(19,20)21)11-4-2-9(6-14(11)27(29)30)17(28)22-10-3-5-15-12(7-10)23-25-31-15/h2-8H,1H3,(H,22,28).
What are the key properties of N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide?
N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3-benzothiadiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 54596474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).