4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate

C125H107Cl3F6N16O20S6 — CID 159206382

About 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate (PubChem CID 159206382) has the molecular formula C125H107Cl3F6N16O20S6 and a molecular weight of 2566.07 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
• PubChem CID: 159206382
• Molecular Formula: C125H107Cl3F6N16O20S6
• Molecular Weight: 2566.07 g/mol
• Exact Mass: 2562.51
• IUPAC Name: 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
• SMILES: CCn1ccc(C2=CCC(NC(=O)c3cccc(C)c3)=C2C(=O)O)n1.COC(=O)c1c(Cn2nc(C)cc2C(F)(F)F)csc1NC(=O)c1ccc(C)cc1.COc1ccc(/C=C/C(=O)Nc2scc(-c3cccs3)c2C(=O)O)cc1OC.Cc1cccc(C(=O)Nc2scc(-c3c(C)nn(-c4ccccc4)c3C)c2C(=O)O)c1.Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O.O=C(CCc1ccccc1)Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O
• InChI: InChI=1S/C24H21N3O3S.C23H18ClN3O3S.C20H18F3N3O3S.C20H17NO5S2.C19H14Cl2F3N3O3S.C19H19N3O3/c1-14-8-7-9-17(12-14)22(28)25-23-21(24(29)30)19(13-31-23)20-15(2)26-27(16(20)3)18-10-5-4-6-11-18;24-17-7-9-18(10-8-17)27-13-16(12-25-27)19-14-31-22(21(19)23(29)30)26-20(28)11-6-15-4-2-1-3-5-15;1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26;1-25-14-7-5-12(10-15(14)26-2)6-8-17(22)21-19-18(20(23)24)13(11-28-19)16-4-3-9-27-16;1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21;1-3-22-10-9-15(21-22)14-7-8-16(17(14)19(24)25)20-18(23)13-6-4-5-12(2)11-13/h4-13H,1-3H3,(H,25,28)(H,29,30);1-5,7-10,12-14H,6,11H2,(H,26,28)(H,29,30);4-8,10H,9H2,1-3H3,(H,24,27);3-11H,1-2H3,(H,21,22)(H,23,24);2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30);4-7,9-11H,3,8H2,1-2H3,(H,20,23)(H,24,25)/b;;;8-6+
• InChIKey: KPYCZAWKVNABJL-HIRTYXAESA-N
• XLogP: 29.02
• TPSA: 494.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2566.07
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?

The IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate (CID 159206382) is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate.

What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?

The canonical SMILES for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate is CCn1ccc(C2=CCC(NC(=O)c3cccc(C)c3)=C2C(=O)O)n1.COC(=O)c1c(Cn2nc(C)cc2C(F)(F)F)csc1NC(=O)c1ccc(C)cc1.COc1ccc(/C=C/C(=O)Nc2scc(-c3cccs3)c2C(=O)O)cc1OC.Cc1cccc(C(=O)Nc2scc(-c3c(C)nn(-c4ccccc4)c3C)c2C(=O)O)c1.Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O.O=C(CCc1ccccc1)Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O.

What is the InChIKey of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?

The InChIKey is KPYCZAWKVNABJL-HIRTYXAESA-N. The full InChI is InChI=1S/C24H21N3O3S.C23H18ClN3O3S.C20H18F3N3O3S.C20H17NO5S2.C19H14Cl2F3N3O3S.C19H19N3O3/c1-14-8-7-9-17(12-14)22(28)25-23-21(24(29)30)19(13-31-23)20-15(2)26-27(16(20)3)18-10-5-4-6-11-18;24-17-7-9-18(10-8-17)27-13-16(12-25-27)19-14-31-22(21(19)23(29)30)26-20(28)11-6-15-4-2-1-3-5-15;1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26;1-25-14-7-5-12(10-15(14)26-2)6-8-17(22)21-19-18(20(23)24)13(11-28-19)16-4-3-9-27-16;1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21;1-3-22-10-9-15(21-22)14-7-8-16(17(14)19(24)25)20-18(23)13-6-4-5-12(2)11-13/h4-13H,1-3H3,(H,25,28)(H,29,30);1-5,7-10,12-14H,6,11H2,(H,26,28)(H,29,30);4-8,10H,9H2,1-3H3,(H,24,27);3-11H,1-2H3,(H,21,22)(H,23,24);2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30);4-7,9-11H,3,8H2,1-2H3,(H,20,23)(H,24,25)/b;;;8-6+;;.

What are the key properties of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate has a molecular weight of 2566.07 g/mol, XLogP of 29.02, 35 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 159206382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).