ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate

C26H21ClN4O2 — CID 122186188

IUPACethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(Cl)nc2ccccc21
InChIInChI=1S/C26H21ClN4O2/c1-2-33-25(32)23-22(17-30-21-16-10-9-15-20(21)28-26(30)27)31(19-13-7-4-8-14-19)29-24(23)18-11-5-3-6-12-18/h3-16H,2,17H2,1H3
InChIKeyRKEAOONYHFAHBP-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.77
Rot. Bonds6

About ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate

ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 122186188) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
PubChem CID122186188
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Nameethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(Cl)nc2ccccc21
InChIInChI=1S/C26H21ClN4O2/c1-2-33-25(32)23-22(17-30-21-16-10-9-15-20(21)28-26(30)27)31(19-13-7-4-8-14-19)29-24(23)18-11-5-3-6-12-18/h3-16H,2,17H2,1H3
InChIKeyRKEAOONYHFAHBP-UHFFFAOYSA-N
XLogP5.77
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate (CID 122186188) is ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(Cl)nc2ccccc21.
What is the InChIKey of ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is RKEAOONYHFAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-2-33-25(32)23-22(17-30-21-16-10-9-15-20(21)28-26(30)27)31(19-13-7-4-8-14-19)29-24(23)18-11-5-3-6-12-18/h3-16H,2,17H2,1H3.
What are the key properties of ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 122186188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).