ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate

C26H22N4O2 — CID 122186187

IUPACethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2ccccc21
InChIInChI=1S/C26H22N4O2/c1-2-32-26(31)24-23(17-29-18-27-21-15-9-10-16-22(21)29)30(20-13-7-4-8-14-20)28-25(24)19-11-5-3-6-12-19/h3-16,18H,2,17H2,1H3
InChIKeyACJFLLGRMFZZLW-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.11
Rot. Bonds6

About ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate

ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 122186187) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate
PubChem CID122186187
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Nameethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2ccccc21
InChIInChI=1S/C26H22N4O2/c1-2-32-26(31)24-23(17-29-18-27-21-15-9-10-16-22(21)29)30(20-13-7-4-8-14-20)28-25(24)19-11-5-3-6-12-19/h3-16,18H,2,17H2,1H3
InChIKeyACJFLLGRMFZZLW-UHFFFAOYSA-N
XLogP5.11
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 15654696
Methyl 2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 14962909
methyl 2-methoxy-1-[[2'-(1H-tetrazol-5-yl)-biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 15654730
ethyl 2-propoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 15654731
2-Butoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid methyl ester
CID 15654732
2-Allyloxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid methyl ester
CID 15654733
ethyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate
CID 9869241
1-Phenylbenzimidazole deriv. 17
CID 5328430
Ethyl 5-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxylate
CID 118708352
ethyl 2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 19792093
butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19792113
methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19792156

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate (CID 122186187) is ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2ccccc21.
What is the InChIKey of ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is ACJFLLGRMFZZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-32-26(31)24-23(17-29-18-27-21-15-9-10-16-22(21)29)30(20-13-7-4-8-14-20)28-25(24)19-11-5-3-6-12-19/h3-16,18H,2,17H2,1H3.
What are the key properties of ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 122186187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).