ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate

C27H24N4O2 — CID 122186189

IUPACethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc(C)ccc21
InChIInChI=1S/C27H24N4O2/c1-3-33-27(32)25-24(17-30-18-28-22-16-19(2)14-15-23(22)30)31(21-12-8-5-9-13-21)29-26(25)20-10-6-4-7-11-20/h4-16,18H,3,17H2,1-2H3
InChIKeyAFGWQMVVPLDMNR-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.42
Rot. Bonds6

About ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate

ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 122186189) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
PubChem CID122186189
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Nameethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc(C)ccc21
InChIInChI=1S/C27H24N4O2/c1-3-33-27(32)25-24(17-30-18-28-22-16-19(2)14-15-23(22)30)31(21-12-8-5-9-13-21)29-26(25)20-10-6-4-7-11-20/h4-16,18H,3,17H2,1-2H3
InChIKeyAFGWQMVVPLDMNR-UHFFFAOYSA-N
XLogP5.42
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate (CID 122186189) is ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc(C)ccc21.
What is the InChIKey of ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is AFGWQMVVPLDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-3-33-27(32)25-24(17-30-18-28-22-16-19(2)14-15-23(22)30)31(21-12-8-5-9-13-21)29-26(25)20-10-6-4-7-11-20/h4-16,18H,3,17H2,1-2H3.
What are the key properties of ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 122186189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).