2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide

C30H31N7O — CID 59785556

About 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide

2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 59785556) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 59785556
• Molecular Formula: C30H31N7O
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.26
• IUPAC Name: 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cn(C)nc5-c5ccccc5)[nH]c4c3)cc2)CC1
• InChI: InChI=1S/C30H31N7O/c1-35-14-16-37(17-15-35)19-21-8-11-24(12-9-21)31-30(38)23-10-13-26-27(18-23)33-29(32-26)25-20-36(2)34-28(25)22-6-4-3-5-7-22/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,38)(H,32,33)
• InChIKey: VHFBXYVBDAZBNL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 59785556) is 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cn(C)nc5-c5ccccc5)[nH]c4c3)cc2)CC1.

What is the InChIKey of 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is VHFBXYVBDAZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c1-35-14-16-37(17-15-35)19-21-8-11-24(12-9-21)31-30(38)23-10-13-26-27(18-23)33-29(32-26)25-20-36(2)34-28(25)22-6-4-3-5-7-22/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,38)(H,32,33).

What are the key properties of 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide?

2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 505.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59785556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).