4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid

C73H64N12O15 — CID 159761996

About 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid

4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid (PubChem CID 159761996) has the molecular formula C73H64N12O15 and a molecular weight of 1349.38 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid
• PubChem CID: 159761996
• Molecular Formula: C73H64N12O15
• Molecular Weight: 1349.38 g/mol
• Exact Mass: 1348.46
• IUPAC Name: 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid
• SMILES: CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3cc([N+](=O)[O-])ccc32)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C25H23N5O5.C24H20N4O6.C24H21N3O4/c1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;29-13-1-12-25-23(30)16-4-2-15(3-5-16)22-20-14-19(28(33)34)10-11-21(20)27(26-22)18-8-6-17(7-9-18)24(31)32;28-15-3-14-25-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)27(26-22)19-12-10-18(11-13-19)24(30)31/h3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14,29H,1,12-13H2,(H,25,30)(H,31,32);1-2,4-13,28H,3,14-15H2,(H,25,29)(H,30,31)
• InChIKey: NEZXGWAZXZPHCL-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 391.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.38
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid (CID 159761996) is 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid is CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3cc([N+](=O)[O-])ccc32)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3ccccc32)cc1.

What is the InChIKey of 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid?

The InChIKey is NEZXGWAZXZPHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5.C24H20N4O6.C24H21N3O4/c1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;29-13-1-12-25-23(30)16-4-2-15(3-5-16)22-20-14-19(28(33)34)10-11-21(20)27(26-22)18-8-6-17(7-9-18)24(31)32;28-15-3-14-25-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)27(26-22)19-12-10-18(11-13-19)24(30)31/h3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14,29H,1,12-13H2,(H,25,30)(H,31,32);1-2,4-13,28H,3,14-15H2,(H,25,29)(H,30,31).

What are the key properties of 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid?

4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid has a molecular weight of 1349.38 g/mol, XLogP of 10.55, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid is sourced from PubChem (CID 159761996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).