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

C36H42BN11O4 — CID 178047436

IUPAC1-[[[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
SMILESCCn1nc(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
InChIInChI=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+
InChIKeyZHGCCUFOOLDEHP-MBIPSJRMSA-N
MW703.62 g/mol
LogP3.01
Rot. Bonds10

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 Name1-[[[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 CID178047436
Molecular FormulaC36H42BN11O4
Molecular Weight703.62 g/mol
Exact Mass703.35
IUPAC Name1-[[[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
SMILESCCn1nc(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
InChIInChI=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+
InChIKeyZHGCCUFOOLDEHP-MBIPSJRMSA-N
XLogP3.01
TPSA174.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).