N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide

C29H26N6O — CID 145326488

About N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide

N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide (PubChem CID 145326488) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide
• PubChem CID: 145326488
• Molecular Formula: C29H26N6O
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.22
• IUPAC Name: N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide
• SMILES: C=C(NC)c1ccccc1-c1cc(-c2cccc(-c3cc(-c4ccccc4C(=O)NC)[nH]n3)c2)n[nH]1
• InChI: InChI=1S/C29H26N6O/c1-18(30-2)21-11-4-5-12-22(21)27-16-25(32-34-27)19-9-8-10-20(15-19)26-17-28(35-33-26)23-13-6-7-14-24(23)29(36)31-3/h4-17,30H,1H2,2-3H3,(H,31,36)(H,32,34)(H,33,35)
• InChIKey: YTNOZRNTFPTYQF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 98.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide?

The IUPAC name of N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide (CID 145326488) is N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide is C=C(NC)c1ccccc1-c1cc(-c2cccc(-c3cc(-c4ccccc4C(=O)NC)[nH]n3)c2)n[nH]1.

What is the InChIKey of N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide?

The InChIKey is YTNOZRNTFPTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O/c1-18(30-2)21-11-4-5-12-22(21)27-16-25(32-34-27)19-9-8-10-20(15-19)26-17-28(35-33-26)23-13-6-7-14-24(23)29(36)31-3/h4-17,30H,1H2,2-3H3,(H,31,36)(H,32,34)(H,33,35).

What are the key properties of N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide?

N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide has a molecular weight of 474.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[3-[3-[5-[2-[1-(methylamino)ethenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 145326488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).