6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide

C24H26N6O3 — CID 165414947

IUPAC6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1cc2nc(-c3ccccc3)[nH]c2cc1C(=O)NCCOC
InChIInChI=1S/C24H26N6O3/c1-4-30-21(12-15(2)29-30)24(32)28-18-14-20-19(13-17(18)23(31)25-10-11-33-3)26-22(27-20)16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3,(H,25,31)(H,26,27)(H,28,32)
InChIKeyIMJHOIXZHFHXLE-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.38
Rot. Bonds8

About 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide

6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 165414947) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID165414947
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1cc2nc(-c3ccccc3)[nH]c2cc1C(=O)NCCOC
InChIInChI=1S/C24H26N6O3/c1-4-30-21(12-15(2)29-30)24(32)28-18-14-20-19(13-17(18)23(31)25-10-11-33-3)26-22(27-20)16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3,(H,25,31)(H,26,27)(H,28,32)
InChIKeyIMJHOIXZHFHXLE-UHFFFAOYSA-N
XLogP3.38
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide (CID 165414947) is 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1cc2nc(-c3ccccc3)[nH]c2cc1C(=O)NCCOC.
What is the InChIKey of 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is IMJHOIXZHFHXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-4-30-21(12-15(2)29-30)24(32)28-18-14-20-19(13-17(18)23(31)25-10-11-33-3)26-22(27-20)16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3,(H,25,31)(H,26,27)(H,28,32).
What are the key properties of 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide?
6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-(2-methoxyethyl)-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 165414947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).