N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide

C102H79F16N21O9S2 — CID 159194281

IUPACN-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3scnc3c2)cc1[N+](=O)[O-].CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cccc(C)c2)cc1C#N.CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cccc(C)c2)cc1F.Cc1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C(C)C)c(C#N)c2)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3scnc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F3N4O.C21H17F3N4O.C20H17F4N3O.C20H14F3N5O3S.C19H12F3N5O3S/c1-13(2)29-19(11-20(28-29)22(23,24)25)18-8-7-15(10-16(18)12-26)21(30)27-17-6-4-5-14(3)9-17;1-3-28-18(11-19(27-28)21(22,23)24)17-8-7-14(10-15(17)12-25)20(29)26-16-6-4-5-13(2)9-16;1-3-27-17(11-18(26-27)20(22,23)24)15-8-7-13(10-16(15)21)19(28)25-14-6-4-5-12(2)9-14;1-2-27-15(9-18(26-27)20(21,22)23)13-5-3-11(7-16(13)28(30)31)19(29)25-12-4-6-17-14(8-12)24-10-32-17;1-26-14(8-17(25-26)19(20,21)22)12-4-2-10(6-15(12)27(29)30)18(28)24-11-3-5-16-13(7-11)23-9-31-16/h4-11,13H,1-3H3,(H,27,30);4-11H,3H2,1-2H3,(H,26,29);4-11H,3H2,1-2H3,(H,25,28);3-10H,2H2,1H3,(H,25,29);2-9H,1H3,(H,24,28)
InChIKeyKOLTWHPORRGODF-UHFFFAOYSA-N
MW2110.99 g/mol
LogP26.13
Rot. Bonds21

About N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide

N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide (PubChem CID 159194281) has the molecular formula C102H79F16N21O9S2 and a molecular weight of 2110.99 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide
PubChem CID159194281
Molecular FormulaC102H79F16N21O9S2
Molecular Weight2110.99 g/mol
Exact Mass2109.56
IUPAC NameN-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3scnc3c2)cc1[N+](=O)[O-].CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cccc(C)c2)cc1C#N.CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cccc(C)c2)cc1F.Cc1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C(C)C)c(C#N)c2)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3scnc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F3N4O.C21H17F3N4O.C20H17F4N3O.C20H14F3N5O3S.C19H12F3N5O3S/c1-13(2)29-19(11-20(28-29)22(23,24)25)18-8-7-15(10-16(18)12-26)21(30)27-17-6-4-5-14(3)9-17;1-3-28-18(11-19(27-28)21(22,23)24)17-8-7-14(10-15(17)12-25)20(29)26-16-6-4-5-13(2)9-16;1-3-27-17(11-18(26-27)20(22,23)24)15-8-7-13(10-16(15)21)19(28)25-14-6-4-5-12(2)9-14;1-2-27-15(9-18(26-27)20(21,22)23)13-5-3-11(7-16(13)28(30)31)19(29)25-12-4-6-17-14(8-12)24-10-32-17;1-26-14(8-17(25-26)19(20,21)22)12-4-2-10(6-15(12)27(29)30)18(28)24-11-3-5-16-13(7-11)23-9-31-16/h4-11,13H,1-3H3,(H,27,30);4-11H,3H2,1-2H3,(H,26,29);4-11H,3H2,1-2H3,(H,25,28);3-10H,2H2,1H3,(H,25,29);2-9H,1H3,(H,24,28)
InChIKeyKOLTWHPORRGODF-UHFFFAOYSA-N
XLogP26.13
TPSA394.24 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002110.99
LogP ≤ 526.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide (CID 159194281) is N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide is CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3scnc3c2)cc1[N+](=O)[O-].CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cccc(C)c2)cc1C#N.CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cccc(C)c2)cc1F.Cc1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C(C)C)c(C#N)c2)c1.Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3scnc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide?
The InChIKey is KOLTWHPORRGODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O.C21H17F3N4O.C20H17F4N3O.C20H14F3N5O3S.C19H12F3N5O3S/c1-13(2)29-19(11-20(28-29)22(23,24)25)18-8-7-15(10-16(18)12-26)21(30)27-17-6-4-5-14(3)9-17;1-3-28-18(11-19(27-28)21(22,23)24)17-8-7-14(10-15(17)12-25)20(29)26-16-6-4-5-13(2)9-16;1-3-27-17(11-18(26-27)20(22,23)24)15-8-7-13(10-16(15)21)19(28)25-14-6-4-5-12(2)9-14;1-2-27-15(9-18(26-27)20(21,22)23)13-5-3-11(7-16(13)28(30)31)19(29)25-12-4-6-17-14(8-12)24-10-32-17;1-26-14(8-17(25-26)19(20,21)22)12-4-2-10(6-15(12)27(29)30)18(28)24-11-3-5-16-13(7-11)23-9-31-16/h4-11,13H,1-3H3,(H,27,30);4-11H,3H2,1-2H3,(H,26,29);4-11H,3H2,1-2H3,(H,25,28);3-10H,2H2,1H3,(H,25,29);2-9H,1H3,(H,24,28).
What are the key properties of N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide?
N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide has a molecular weight of 2110.99 g/mol, XLogP of 26.13, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;N-(1,3-benzothiazol-5-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-nitrobenzamide;3-cyano-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-methylphenyl)benzamide;3-cyano-N-(3-methylphenyl)-4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 159194281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).