1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid

C97H63Cl3F19N13O12S3 — CID 163772003

IUPAC1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.Cc1sc(-c2cc(Cl)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.Cc1sc(-c2cccc(C(F)(F)F)c2F)nc1Cn1cc(C(=O)O)cn1.O=C(O)c1ccc(Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1.O=C(O)c1cnn(-c2cccc(-c3ccc(Cl)c(Cl)c3)n2)c1C(F)(F)F
InChIInChI=1S/C31H21F6N3O4.C18H12F3NO2S.C16H8Cl2F3N3O2.C16H11ClF3N3O2S.C16H11F4N3O2S/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42;19-18(20,21)14-3-1-2-13(9-14)16-22-15(10-25-16)8-11-4-6-12(7-5-11)17(23)24;17-10-5-4-8(6-11(10)18)12-2-1-3-13(23-12)24-14(16(19,20)21)9(7-22-24)15(25)26;1-8-13(7-23-6-10(5-21-23)15(24)25)22-14(26-8)9-2-11(16(18,19)20)4-12(17)3-9;1-8-12(7-23-6-9(5-21-23)15(24)25)22-14(26-8)10-3-2-4-11(13(10)17)16(18,19)20/h2-16H,17H2,1H3,(H,41,42);1-7,9-10H,8H2,(H,23,24);1-7H,(H,25,26);2*2-6H,7H2,1H3,(H,24,25)
InChIKeyMHFNSHNZMDXTMF-UHFFFAOYSA-N
MW2166.17 g/mol
LogP27.13
Rot. Bonds23

About 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid

1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid (PubChem CID 163772003) has the molecular formula C97H63Cl3F19N13O12S3 and a molecular weight of 2166.17 g/mol. Its IUPAC name is 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
PubChem CID163772003
Molecular FormulaC97H63Cl3F19N13O12S3
Molecular Weight2166.17 g/mol
Exact Mass2163.26
IUPAC Name1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.Cc1sc(-c2cc(Cl)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.Cc1sc(-c2cccc(C(F)(F)F)c2F)nc1Cn1cc(C(=O)O)cn1.O=C(O)c1ccc(Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1.O=C(O)c1cnn(-c2cccc(-c3ccc(Cl)c(Cl)c3)n2)c1C(F)(F)F
InChIInChI=1S/C31H21F6N3O4.C18H12F3NO2S.C16H8Cl2F3N3O2.C16H11ClF3N3O2S.C16H11F4N3O2S/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42;19-18(20,21)14-3-1-2-13(9-14)16-22-15(10-25-16)8-11-4-6-12(7-5-11)17(23)24;17-10-5-4-8(6-11(10)18)12-2-1-3-13(23-12)24-14(16(19,20)21)9(7-22-24)15(25)26;1-8-13(7-23-6-10(5-21-23)15(24)25)22-14(26-8)9-2-11(16(18,19)20)4-12(17)3-9;1-8-12(7-23-6-9(5-21-23)15(24)25)22-14(26-8)10-3-2-4-11(13(10)17)16(18,19)20/h2-16H,17H2,1H3,(H,41,42);1-7,9-10H,8H2,(H,23,24);1-7H,(H,25,26);2*2-6H,7H2,1H3,(H,24,25)
InChIKeyMHFNSHNZMDXTMF-UHFFFAOYSA-N
XLogP27.13
TPSA340.69 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.17
LogP ≤ 527.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The IUPAC name of 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid (CID 163772003) is 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.Cc1sc(-c2cc(Cl)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.Cc1sc(-c2cccc(C(F)(F)F)c2F)nc1Cn1cc(C(=O)O)cn1.O=C(O)c1ccc(Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1.O=C(O)c1cnn(-c2cccc(-c3ccc(Cl)c(Cl)c3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
The InChIKey is MHFNSHNZMDXTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N3O4.C18H12F3NO2S.C16H8Cl2F3N3O2.C16H11ClF3N3O2S.C16H11F4N3O2S/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42;19-18(20,21)14-3-1-2-13(9-14)16-22-15(10-25-16)8-11-4-6-12(7-5-11)17(23)24;17-10-5-4-8(6-11(10)18)12-2-1-3-13(23-12)24-14(16(19,20)21)9(7-22-24)15(25)26;1-8-13(7-23-6-10(5-21-23)15(24)25)22-14(26-8)9-2-11(16(18,19)20)4-12(17)3-9;1-8-12(7-23-6-9(5-21-23)15(24)25)22-14(26-8)10-3-2-4-11(13(10)17)16(18,19)20/h2-16H,17H2,1H3,(H,41,42);1-7,9-10H,8H2,(H,23,24);1-7H,(H,25,26);2*2-6H,7H2,1H3,(H,24,25).
What are the key properties of 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid?
1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid has a molecular weight of 2166.17 g/mol, XLogP of 27.13, 23 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid;1-[6-[2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 163772003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).