dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate

C53H42BrCs2F6N9O9S2 — CID 161007182

IUPACdicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate
SMILESBrCc1ccc2snnc2c1.C.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3scnc3c2)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C25H17F3N4O3S.C19H16F3N3O3.C7H5BrN2S.CH2O3.CH4.2Cs/c1-14-5-7-20(35-12-15-6-8-21-19(10-15)29-13-36-21)16(9-14)18-3-2-4-22(31-18)32-23(25(26,27)28)17(11-30-32)24(33)34;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;8-4-5-1-2-7-6(3-5)9-10-11-7;2-1(3)4;;;/h2-11,13H,12H2,1H3,(H,33,34);4-10,26H,3H2,1-2H3;1-3H,4H2;(H2,2,3,4);1H4;;/q;;;;;2*+1/p-2
InChIKeyTWQQYMRUNHYVJG-UHFFFAOYSA-L
MW1472.81 g/mol
LogP5.08
Rot. Bonds11

About dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate

dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate (PubChem CID 161007182) has the molecular formula C53H42BrCs2F6N9O9S2 and a molecular weight of 1472.81 g/mol. Its IUPAC name is dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate.

Molecular Properties

Compound Namedicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate
PubChem CID161007182
Molecular FormulaC53H42BrCs2F6N9O9S2
Molecular Weight1472.81 g/mol
Exact Mass1470.97
IUPAC Namedicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate
SMILESBrCc1ccc2snnc2c1.C.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3scnc3c2)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C25H17F3N4O3S.C19H16F3N3O3.C7H5BrN2S.CH2O3.CH4.2Cs/c1-14-5-7-20(35-12-15-6-8-21-19(10-15)29-13-36-21)16(9-14)18-3-2-4-22(31-18)32-23(25(26,27)28)17(11-30-32)24(33)34;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;8-4-5-1-2-7-6(3-5)9-10-11-7;2-1(3)4;;;/h2-11,13H,12H2,1H3,(H,33,34);4-10,26H,3H2,1-2H3;1-3H,4H2;(H2,2,3,4);1H4;;/q;;;;;2*+1/p-2
InChIKeyTWQQYMRUNHYVJG-UHFFFAOYSA-L
XLogP5.08
TPSA256.34 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.81
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate with MolForge

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Related Compounds

(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol;1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 161470480
ethyl 1-[6-[2-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159328
1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548567
ethyl 1-[6-[2-[(4-carbamothioylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87607206
1-[6-[2-[[2-(carboxymethylsulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 130242321
1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68922720
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 68869688
1-[6-[5-methyl-2-[[2-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548202
1-[6-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 141242026
1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452077
5-(trifluoromethyl)-1-[6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 87607517
ethyl 1-[6-[2-[(4-bromophenyl)-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 86633499

Frequently Asked Questions

What is the IUPAC name of dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate?
The IUPAC name of dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate (CID 161007182) is dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate.
What is the SMILES notation for dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate?
The canonical SMILES for dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate is BrCc1ccc2snnc2c1.C.CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3O)n2)c1C(F)(F)F.Cc1ccc(OCc2ccc3scnc3c2)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate?
The InChIKey is TWQQYMRUNHYVJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H17F3N4O3S.C19H16F3N3O3.C7H5BrN2S.CH2O3.CH4.2Cs/c1-14-5-7-20(35-12-15-6-8-21-19(10-15)29-13-36-21)16(9-14)18-3-2-4-22(31-18)32-23(25(26,27)28)17(11-30-32)24(33)34;1-3-28-18(27)13-10-23-25(17(13)19(20,21)22)16-6-4-5-14(24-16)12-9-11(2)7-8-15(12)26;8-4-5-1-2-7-6(3-5)9-10-11-7;2-1(3)4;;;/h2-11,13H,12H2,1H3,(H,33,34);4-10,26H,3H2,1-2H3;1-3H,4H2;(H2,2,3,4);1H4;;/q;;;;;2*+1/p-2.
What are the key properties of dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate?
dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate has a molecular weight of 1472.81 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1-[6-[2-(1,3-benzothiazol-5-ylmethoxy)-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;5-(bromomethyl)-1,2,3-benzothiadiazole;ethyl 1-[6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;methane;carbonate is sourced from PubChem (CID 161007182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).