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

C26H21N5O4 — CID 122186190

IUPACethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H21N5O4/c1-2-35-26(32)24-23(16-29-17-27-21-15-20(31(33)34)13-14-22(21)29)30(19-11-7-4-8-12-19)28-25(24)18-9-5-3-6-10-18/h3-15,17H,2,16H2,1H3
InChIKeyWEGJPEXJVNTFOV-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.02
Rot. Bonds7

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

ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 122186190) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
PubChem CID122186190
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Nameethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H21N5O4/c1-2-35-26(32)24-23(16-29-17-27-21-15-20(31(33)34)13-14-22(21)29)30(19-11-7-4-8-12-19)28-25(24)18-9-5-3-6-10-18/h3-15,17H,2,16H2,1H3
InChIKeyWEGJPEXJVNTFOV-UHFFFAOYSA-N
XLogP5.02
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate (CID 122186190) is ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is WEGJPEXJVNTFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-2-35-26(32)24-23(16-29-17-27-21-15-20(31(33)34)13-14-22(21)29)30(19-11-7-4-8-12-19)28-25(24)18-9-5-3-6-10-18/h3-15,17H,2,16H2,1H3.
What are the key properties of ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-nitrobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 122186190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).