3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C85H64Cl7F3N12O10S2 — CID 159380694

IUPAC3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2cc(Cl)ccc2[nH]1.COc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)sc2c1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3cc(C(F)(F)F)ccc3s2)cc1
InChIInChI=1S/C29H23Cl3N4O3.C28H19Cl2F3N4O3S.C28H22Cl2N4O4S/c1-16(17-2-4-18(5-3-17)29(39)33-9-8-28(37)38)36-27(26-13-20-10-21(30)6-7-24(20)34-26)15-25(35-36)19-11-22(31)14-23(32)12-19;29-19-9-17(10-20(30)12-19)21-13-23(27-35-22-11-18(28(31,32)33)5-6-24(22)41-27)37(36-21)14-15-1-3-16(4-2-15)26(40)34-8-7-25(38)39;1-38-21-6-7-22-25(13-21)39-28(32-22)24-14-23(18-10-19(29)12-20(30)11-18)33-34(24)15-16-2-4-17(5-3-16)27(37)31-9-8-26(35)36/h2-7,10-16,34H,8-9H2,1H3,(H,33,39)(H,37,38);1-6,9-13H,7-8,14H2,(H,34,40)(H,38,39);2-7,10-14H,8-9,15H2,1H3,(H,31,37)(H,35,36)
InChIKeyLKWCCSMUWBHWDN-UHFFFAOYSA-N
MW1782.82 g/mol
LogP21.27
Rot. Bonds25

About 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 159380694) has the molecular formula C85H64Cl7F3N12O10S2 and a molecular weight of 1782.82 g/mol. Its IUPAC name is 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID159380694
Molecular FormulaC85H64Cl7F3N12O10S2
Molecular Weight1782.82 g/mol
Exact Mass1778.21
IUPAC Name3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2cc(Cl)ccc2[nH]1.COc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)sc2c1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3cc(C(F)(F)F)ccc3s2)cc1
InChIInChI=1S/C29H23Cl3N4O3.C28H19Cl2F3N4O3S.C28H22Cl2N4O4S/c1-16(17-2-4-18(5-3-17)29(39)33-9-8-28(37)38)36-27(26-13-20-10-21(30)6-7-24(20)34-26)15-25(35-36)19-11-22(31)14-23(32)12-19;29-19-9-17(10-20(30)12-19)21-13-23(27-35-22-11-18(28(31,32)33)5-6-24(22)41-27)37(36-21)14-15-1-3-16(4-2-15)26(40)34-8-7-25(38)39;1-38-21-6-7-22-25(13-21)39-28(32-22)24-14-23(18-10-19(29)12-20(30)11-18)33-34(24)15-16-2-4-17(5-3-16)27(37)31-9-8-26(35)36/h2-7,10-16,34H,8-9H2,1H3,(H,33,39)(H,37,38);1-6,9-13H,7-8,14H2,(H,34,40)(H,38,39);2-7,10-14H,8-9,15H2,1H3,(H,31,37)(H,35,36)
InChIKeyLKWCCSMUWBHWDN-UHFFFAOYSA-N
XLogP21.27
TPSA303.46 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.82
LogP ≤ 521.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-[5-(6-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-1H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 157450319
3-[[4-[[3-(3,5-Dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11649973

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 159380694) is 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cc2cc(Cl)ccc2[nH]1.COc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)sc2c1.O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2nc3cc(C(F)(F)F)ccc3s2)cc1.
What is the InChIKey of 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is LKWCCSMUWBHWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N4O3.C28H19Cl2F3N4O3S.C28H22Cl2N4O4S/c1-16(17-2-4-18(5-3-17)29(39)33-9-8-28(37)38)36-27(26-13-20-10-21(30)6-7-24(20)34-26)15-25(35-36)19-11-22(31)14-23(32)12-19;29-19-9-17(10-20(30)12-19)21-13-23(27-35-22-11-18(28(31,32)33)5-6-24(22)41-27)37(36-21)14-15-1-3-16(4-2-15)26(40)34-8-7-25(38)39;1-38-21-6-7-22-25(13-21)39-28(32-22)24-14-23(18-10-19(29)12-20(30)11-18)33-34(24)15-16-2-4-17(5-3-16)27(37)31-9-8-26(35)36/h2-7,10-16,34H,8-9H2,1H3,(H,33,39)(H,37,38);1-6,9-13H,7-8,14H2,(H,34,40)(H,38,39);2-7,10-14H,8-9,15H2,1H3,(H,31,37)(H,35,36).
What are the key properties of 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 1782.82 g/mol, XLogP of 21.27, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(5-chloro-1H-indol-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid;3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 159380694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).