methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate

C21H21BrN2O2 — CID 25094259

IUPACmethyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-26-20(25)21(17-5-3-2-4-6-17)19(16-9-11-18(22)12-10-16)24(14-23-21)13-15-7-8-15/h2-6,9-12,14-15,19H,7-8,13H2,1H3
InChIKeyPKIAUUMGAHRTTG-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.31
Rot. Bonds5

About methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate

methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 25094259) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID25094259
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namemethyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-26-20(25)21(17-5-3-2-4-6-17)19(16-9-11-18(22)12-10-16)24(14-23-21)13-15-7-8-15/h2-6,9-12,14-15,19H,7-8,13H2,1H3
InChIKeyPKIAUUMGAHRTTG-UHFFFAOYSA-N
XLogP4.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-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 methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 25094259) is methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate is COC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is PKIAUUMGAHRTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-26-20(25)21(17-5-3-2-4-6-17)19(16-9-11-18(22)12-10-16)24(14-23-21)13-15-7-8-15/h2-6,9-12,14-15,19H,7-8,13H2,1H3.
What are the key properties of methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25094259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).