1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate

C51H50BrCl2FN8O8S4 — CID 134564278

IUPAC1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(C)nn1-c1nc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c(SC(C)C)s1.Cc1nn(-c2nc(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C28H26ClFN4O4S2.C23H24BrClN4O4S2/c1-15(2)39-27-23(18-7-8-21(29)20(14-18)25(35)33-9-11-38-12-10-33)31-28(40-27)34-24(26(36)37)22(16(3)32-34)17-5-4-6-19(30)13-17;1-12(2)34-22-18(26-23(35-22)29-19(21(31)32-4)17(24)13(3)27-29)14-5-6-16(25)15(11-14)20(30)28-7-9-33-10-8-28/h4-8,13-15H,9-12H2,1-3H3,(H,36,37);5-6,11-12H,7-10H2,1-4H3
InChIKeyCPMMNPCYBDKTJL-UHFFFAOYSA-N
MW1201.08 g/mol
LogP11.91
Rot. Bonds13

About 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate

1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 134564278) has the molecular formula C51H50BrCl2FN8O8S4 and a molecular weight of 1201.08 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
PubChem CID134564278
Molecular FormulaC51H50BrCl2FN8O8S4
Molecular Weight1201.08 g/mol
Exact Mass1198.12
IUPAC Name1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(C)nn1-c1nc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c(SC(C)C)s1.Cc1nn(-c2nc(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1cccc(F)c1
InChIInChI=1S/C28H26ClFN4O4S2.C23H24BrClN4O4S2/c1-15(2)39-27-23(18-7-8-21(29)20(14-18)25(35)33-9-11-38-12-10-33)31-28(40-27)34-24(26(36)37)22(16(3)32-34)17-5-4-6-19(30)13-17;1-12(2)34-22-18(26-23(35-22)29-19(21(31)32-4)17(24)13(3)27-29)14-5-6-16(25)15(11-14)20(30)28-7-9-33-10-8-28/h4-8,13-15H,9-12H2,1-3H3,(H,36,37);5-6,11-12H,7-10H2,1-4H3
InChIKeyCPMMNPCYBDKTJL-UHFFFAOYSA-N
XLogP11.91
TPSA184.10 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.08
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 146249117
4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
CID 174989632
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 145200628
2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
CID 153278934
1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid
CID 175570631
methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate
CID 146433552
methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate
CID 134564317
4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 174987838
4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
CID 171482081
methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
CID 134564395
4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936360
4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
CID 134564242

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate (CID 134564278) is 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate is COC(=O)c1c(Br)c(C)nn1-c1nc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c(SC(C)C)s1.Cc1nn(-c2nc(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1cccc(F)c1.
What is the InChIKey of 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is CPMMNPCYBDKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O4S2.C23H24BrClN4O4S2/c1-15(2)39-27-23(18-7-8-21(29)20(14-18)25(35)33-9-11-38-12-10-33)31-28(40-27)34-24(26(36)37)22(16(3)32-34)17-5-4-6-19(30)13-17;1-12(2)34-22-18(26-23(35-22)29-19(21(31)32-4)17(24)13(3)27-29)14-5-6-16(25)15(11-14)20(30)28-7-9-33-10-8-28/h4-8,13-15H,9-12H2,1-3H3,(H,36,37);5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 1201.08 g/mol, XLogP of 11.91, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 134564278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).