1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

About 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (PubChem CID 178047436) has the molecular formula C36H42BN11O4 and a molecular weight of 703.62 g/mol. Its IUPAC name is 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name	1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
PubChem CID	178047436
Molecular Formula	C36H42BN11O4
Molecular Weight	703.62 g/mol
Exact Mass	703.35
IUPAC Name	1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
SMILES	CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(C)=O)ccc2n1CB(C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21
InChI	InChI=1S/C36H42BN11O4/c1-9-47-30(15-21(3)41-47)33(51)39-35-43(7)28-17-24(23(5)49)11-13-26(28)45(35)19-37(6)20-46-27-14-12-25(32(38)50)18-29(27)44(8)36(46)40-34(52)31-16-22(4)42-48(31)10-2/h11-18H,9-10,19-20H2,1-8H3,(H2,38,50)/b39-35+,40-36+
InChIKey	ZHGCCUFOOLDEHP-MBIPSJRMSA-N
XLogP	3.01
TPSA	174.38 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (CID 178047436) is 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(C)=O)ccc2n1CB(C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21.

What is the InChIKey of 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The InChIKey is ZHGCCUFOOLDEHP-MBIPSJRMSA-N. The full InChI is InChI=1S/C36H42BN11O4/c1-9-47-30(15-21(3)41-47)33(51)39-35-43(7)28-17-24(23(5)49)11-13-26(28)45(35)19-37(6)20-46-27-14-12-25(32(38)50)18-29(27)44(8)36(46)40-34(52)31-16-22(4)42-48(31)10-2/h11-18H,9-10,19-20H2,1-8H3,(H2,38,50)/b39-35+,40-36+.

What are the key properties of 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide has a molecular weight of 703.62 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 178047436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).