2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde

C61H53N9O3 — CID 158206538

About 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde

2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde (PubChem CID 158206538) has the molecular formula C61H53N9O3 and a molecular weight of 960.15 g/mol. Its IUPAC name is 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde
• PubChem CID: 158206538
• Molecular Formula: C61H53N9O3
• Molecular Weight: 960.15 g/mol
• Exact Mass: 959.43
• IUPAC Name: 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde
• SMILES: CN(C)Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4ccccc34)cn2)c1.O=Cc1cccc(Cn2cc(CC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)c1
• InChI: InChI=1S/C39H30N4O2.C22H23N5O/c44-28-30-14-12-13-29(23-30)26-42-27-31(25-40-42)24-37(45)38-35-21-10-11-22-36(35)43(41-38)39(32-15-4-1-5-16-32,33-17-6-2-7-18-33)34-19-8-3-9-20-34;1-26(2)13-16-6-5-7-17(10-16)14-27-15-18(12-23-27)11-21(28)22-19-8-3-4-9-20(19)24-25-22/h1-23,25,27-28H,24,26H2;3-10,12,15H,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: GBOIOQZTOHRXQR-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 136.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.15
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde?

The IUPAC name of 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde (CID 158206538) is 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde.

What is the SMILES notation for 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde?

The canonical SMILES for 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde is CN(C)Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4ccccc34)cn2)c1.O=Cc1cccc(Cn2cc(CC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)c1.

What is the InChIKey of 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde?

The InChIKey is GBOIOQZTOHRXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N4O2.C22H23N5O/c44-28-30-14-12-13-29(23-30)26-42-27-31(25-40-42)24-37(45)38-35-21-10-11-22-36(35)43(41-38)39(32-15-4-1-5-16-32,33-17-6-2-7-18-33)34-19-8-3-9-20-34;1-26(2)13-16-6-5-7-17(10-16)14-27-15-18(12-23-27)11-21(28)22-19-8-3-4-9-20(19)24-25-22/h1-23,25,27-28H,24,26H2;3-10,12,15H,11,13-14H2,1-2H3,(H,24,25).

What are the key properties of 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde?

2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde has a molecular weight of 960.15 g/mol, XLogP of 10.65, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone;3-[[4-[2-oxo-2-(1-tritylindazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 158206538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).