N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide

C40H48N10O3 — CID 158614473

IUPACN-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCCC(=O)c1ccc2c(c1)n(C)/c(=N\C(=O)c1cc(C)nn1CC)n2C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2ccccc21
InChIInChI=1S/C40H48N10O3/c1-10-15-36(51)29-18-19-32-33(22-29)46(9)40(42-38(53)35-21-28(7)44-50(35)12-3)48(32)24-26(5)25(4)23-47-31-17-14-13-16-30(31)45(8)39(47)41-37(52)34-20-27(6)43-49(34)11-2/h13-14,16-22H,10-12,15,23-24H2,1-9H3/b26-25+,41-39+,42-40+
InChIKeyHXFKTXRGUOYUOT-VGYAJBTRSA-N
MW716.89 g/mol
LogP5.82
Rot. Bonds11

About N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 158614473) has the molecular formula C40H48N10O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID158614473
Molecular FormulaC40H48N10O3
Molecular Weight716.89 g/mol
Exact Mass716.39
IUPAC NameN-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCCC(=O)c1ccc2c(c1)n(C)/c(=N\C(=O)c1cc(C)nn1CC)n2C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2ccccc21
InChIInChI=1S/C40H48N10O3/c1-10-15-36(51)29-18-19-32-33(22-29)46(9)40(42-38(53)35-21-28(7)44-50(35)12-3)48(32)24-26(5)25(4)23-47-31-17-14-13-16-30(31)45(8)39(47)41-37(52)34-20-27(6)43-49(34)11-2/h13-14,16-22H,10-12,15,23-24H2,1-9H3/b26-25+,41-39+,42-40+
InChIKeyHXFKTXRGUOYUOT-VGYAJBTRSA-N
XLogP5.82
TPSA131.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 158614473) is N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide is CCCC(=O)c1ccc2c(c1)n(C)/c(=N\C(=O)c1cc(C)nn1CC)n2C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2ccccc21.
What is the InChIKey of N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is HXFKTXRGUOYUOT-VGYAJBTRSA-N. The full InChI is InChI=1S/C40H48N10O3/c1-10-15-36(51)29-18-19-32-33(22-29)46(9)40(42-38(53)35-21-28(7)44-50(35)12-3)48(32)24-26(5)25(4)23-47-31-17-14-13-16-30(31)45(8)39(47)41-37(52)34-20-27(6)43-49(34)11-2/h13-14,16-22H,10-12,15,23-24H2,1-9H3/b26-25+,41-39+,42-40+.
What are the key properties of N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 716.89 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158614473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).