2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one

C109H113Br5N24O26S5 — CID 157247312

About 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one

2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one (PubChem CID 157247312) has the molecular formula C109H113Br5N24O26S5 and a molecular weight of 2735.10 g/mol. Its IUPAC name is 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one.

Molecular Properties

• Compound Name: 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one
• PubChem CID: 157247312
• Molecular Formula: C109H113Br5N24O26S5
• Molecular Weight: 2735.10 g/mol
• Exact Mass: 2728.28
• IUPAC Name: 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one
• SMILES: BrCCCBr.Brc1cn[nH]c1.CC(C)(C)OC(=O)c1csc(-c2cnn(CCCOc3ccccc3[N+](=O)[O-])c2)n1.CC(C)(C)OC(=O)c1cscn1.Nc1ccccc1OCCCn1cc(-c2nc(C(=O)O)cs2)cn1.O=C(O)c1csc(-c2cnn(CCCOc3ccccc3[N+](=O)[O-])c2)n1.O=C1Nc2ccccc2OCCCn2cc(cn2)-c2nc1cs2.O=[N+]([O-])c1ccccc1O.O=[N+]([O-])c1ccccc1OCCCBr.O=[N+]([O-])c1ccccc1OCCCn1cc(Br)cn1
• InChI: InChI=1S/C20H22N4O5S.C16H14N4O5S.C16H16N4O3S.C16H14N4O2S.C12H12BrN3O3.C9H10BrNO3.C8H11NO2S.C6H5NO3.C3H6Br2.C3H3BrN2/c1-20(2,3)29-19(25)15-13-30-18(22-15)14-11-21-23(12-14)9-6-10-28-17-8-5-4-7-16(17)24(26)27;21-16(22)12-10-26-15(18-12)11-8-17-19(9-11)6-3-7-25-14-5-2-1-4-13(14)20(23)24;17-12-4-1-2-5-14(12)23-7-3-6-20-9-11(8-18-20)15-19-13(10-24-15)16(21)22;21-15-13-10-23-16(19-13)11-8-17-20(9-11)6-3-7-22-14-5-2-1-4-12(14)18-15;13-10-8-14-15(9-10)6-3-7-19-12-5-2-1-4-11(12)16(17)18;10-6-3-7-14-9-5-2-1-4-8(9)11(12)13;1-8(2,3)11-7(10)6-4-12-5-9-6;8-6-4-2-1-3-5(6)7(9)10;4-2-1-3-5;4-3-1-5-6-2-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3;1-2,4-5,8-10H,3,6-7H2,(H,21,22);1-2,4-5,8-10H,3,6-7,17H2,(H,21,22);1-2,4-5,8-10H,3,6-7H2,(H,18,21);1-2,4-5,8-9H,3,6-7H2;1-2,4-5H,3,6-7H2;4-5H,1-3H3;1-4,8H;1-3H2;1-2H,(H,5,6)
• InChIKey: AVXVVLWPXJODCF-UHFFFAOYSA-N
• XLogP: 25.74
• TPSA: 655.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 38
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2735.10
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one?

The IUPAC name of 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one (CID 157247312) is 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one.

What is the SMILES notation for 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one?

The canonical SMILES for 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one is BrCCCBr.Brc1cn[nH]c1.CC(C)(C)OC(=O)c1csc(-c2cnn(CCCOc3ccccc3[N+](=O)[O-])c2)n1.CC(C)(C)OC(=O)c1cscn1.Nc1ccccc1OCCCn1cc(-c2nc(C(=O)O)cs2)cn1.O=C(O)c1csc(-c2cnn(CCCOc3ccccc3[N+](=O)[O-])c2)n1.O=C1Nc2ccccc2OCCCn2cc(cn2)-c2nc1cs2.O=[N+]([O-])c1ccccc1O.O=[N+]([O-])c1ccccc1OCCCBr.O=[N+]([O-])c1ccccc1OCCCn1cc(Br)cn1.

What is the InChIKey of 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one?

The InChIKey is AVXVVLWPXJODCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S.C16H14N4O5S.C16H16N4O3S.C16H14N4O2S.C12H12BrN3O3.C9H10BrNO3.C8H11NO2S.C6H5NO3.C3H6Br2.C3H3BrN2/c1-20(2,3)29-19(25)15-13-30-18(22-15)14-11-21-23(12-14)9-6-10-28-17-8-5-4-7-16(17)24(26)27;21-16(22)12-10-26-15(18-12)11-8-17-19(9-11)6-3-7-25-14-5-2-1-4-13(14)20(23)24;17-12-4-1-2-5-14(12)23-7-3-6-20-9-11(8-18-20)15-19-13(10-24-15)16(21)22;21-15-13-10-23-16(19-13)11-8-17-20(9-11)6-3-7-22-14-5-2-1-4-12(14)18-15;13-10-8-14-15(9-10)6-3-7-19-12-5-2-1-4-11(12)16(17)18;10-6-3-7-14-9-5-2-1-4-8(9)11(12)13;1-8(2,3)11-7(10)6-4-12-5-9-6;8-6-4-2-1-3-5(6)7(9)10;4-2-1-3-5;4-3-1-5-6-2-3/h4-5,7-8,11-13H,6,9-10H2,1-3H3;1-2,4-5,8-10H,3,6-7H2,(H,21,22);1-2,4-5,8-10H,3,6-7,17H2,(H,21,22);1-2,4-5,8-10H,3,6-7H2,(H,18,21);1-2,4-5,8-9H,3,6-7H2;1-2,4-5H,3,6-7H2;4-5H,1-3H3;1-4,8H;1-3H2;1-2H,(H,5,6).

What are the key properties of 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one?

2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one has a molecular weight of 2735.10 g/mol, XLogP of 25.74, 38 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-aminophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole;1-(3-bromopropoxy)-2-nitrobenzene;4-bromo-1H-pyrazole;tert-butyl 2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylate;tert-butyl 1,3-thiazole-4-carboxylate;1,3-dibromopropane;2-nitrophenol;2-[1-[3-(2-nitrophenoxy)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxylic acid;14-oxa-3-thia-7,18,19,22-tetrazatetracyclo[16.2.1.12,5.08,13]docosa-1(21),2(22),4,8,10,12,19-heptaen-6-one is sourced from PubChem (CID 157247312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).