ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine

C103H126BBrF3N9O21S4 — CID 158103136

About ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine

ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine (PubChem CID 158103136) has the molecular formula C103H126BBrF3N9O21S4 and a molecular weight of 2102.16 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine
• PubChem CID: 158103136
• Molecular Formula: C103H126BBrF3N9O21S4
• Molecular Weight: 2102.16 g/mol
• Exact Mass: 2099.72
• IUPAC Name: ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine
• SMILES: CC(C)Cn1nc(C(=O)O)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1.CC1(C)OB(c2ccc(CO)c(S(C)(=O)=O)c2)OC1(C)C.CCCC(=O)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.NCC(F)(F)F
• InChI: InChI=1S/C25H30N2O4S.C24H28N2O5S.C22H24N2O5S.C16H19BrN2O2.C14H21BO5S.C2H4F3N/c1-5-6-24(29)22-14-23(27(26-22)15-17(2)3)19-9-7-18(8-10-19)20-11-12-21(16-28)25(13-20)32(4,30)31;1-5-31-24(28)21-13-22(26(25-21)14-16(2)3)18-8-6-17(7-9-18)19-10-11-20(15-27)23(12-19)32(4,29)30;1-14(2)12-24-20(11-19(23-24)22(26)27)16-6-4-15(5-7-16)17-8-9-18(13-25)21(10-17)30(3,28)29;1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-13(2)14(3,4)20-15(19-13)11-7-6-10(9-16)12(8-11)21(5,17)18;3-2(4,5)1-6/h7-14,17,28H,5-6,15-16H2,1-4H3;6-13,16,27H,5,14-15H2,1-4H3;4-11,14,25H,12-13H2,1-3H3,(H,26,27);5-9,11H,4,10H2,1-3H3;6-8,16H,9H2,1-5H3;1,6H2
• InChIKey: FPMXOAZQPHRAFP-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 440.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.16
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine?

The IUPAC name of ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine (CID 158103136) is ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine.

What is the SMILES notation for ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine?

The canonical SMILES for ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine is CC(C)Cn1nc(C(=O)O)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1.CC1(C)OB(c2ccc(CO)c(S(C)(=O)=O)c2)OC1(C)C.CCCC(=O)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.NCC(F)(F)F.

What is the InChIKey of ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine?

The InChIKey is FPMXOAZQPHRAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S.C24H28N2O5S.C22H24N2O5S.C16H19BrN2O2.C14H21BO5S.C2H4F3N/c1-5-6-24(29)22-14-23(27(26-22)15-17(2)3)19-9-7-18(8-10-19)20-11-12-21(16-28)25(13-20)32(4,30)31;1-5-31-24(28)21-13-22(26(25-21)14-16(2)3)18-8-6-17(7-9-18)19-10-11-20(15-27)23(12-19)32(4,29)30;1-14(2)12-24-20(11-19(23-24)22(26)27)16-6-4-15(5-7-16)17-8-9-18(13-25)21(10-17)30(3,28)29;1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-13(2)14(3,4)20-15(19-13)11-7-6-10(9-16)12(8-11)21(5,17)18;3-2(4,5)1-6/h7-14,17,28H,5-6,15-16H2,1-4H3;6-13,16,27H,5,14-15H2,1-4H3;4-11,14,25H,12-13H2,1-3H3,(H,26,27);5-9,11H,4,10H2,1-3H3;6-8,16H,9H2,1-5H3;1,6H2.

What are the key properties of ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine?

ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine has a molecular weight of 2102.16 g/mol, XLogP of 17.70, 32 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylate;5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazole-3-carboxylic acid;1-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-1-(2-methylpropyl)pyrazol-3-yl]butan-1-one;[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;2,2,2-trifluoroethanamine is sourced from PubChem (CID 158103136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).