benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate

C28H27N3O4 — CID 66611924

IUPACbenzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
SMILESCN(C)C(=O)c1cc(OCc2ccccc2)c(C(=O)OCc2ccccc2)cc1-c1cnn(C)c1
InChIInChI=1S/C28H27N3O4/c1-30(2)27(32)24-15-26(34-18-20-10-6-4-7-11-20)25(14-23(24)22-16-29-31(3)17-22)28(33)35-19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3
InChIKeyIDAZURVPICNZKA-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.72
Rot. Bonds8

About benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate

benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate (PubChem CID 66611924) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
PubChem CID66611924
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Namebenzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
SMILESCN(C)C(=O)c1cc(OCc2ccccc2)c(C(=O)OCc2ccccc2)cc1-c1cnn(C)c1
InChIInChI=1S/C28H27N3O4/c1-30(2)27(32)24-15-26(34-18-20-10-6-4-7-11-20)25(14-23(24)22-16-29-31(3)17-22)28(33)35-19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3
InChIKeyIDAZURVPICNZKA-UHFFFAOYSA-N
XLogP4.72
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate 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 benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate (CID 66611924) is benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate is CN(C)C(=O)c1cc(OCc2ccccc2)c(C(=O)OCc2ccccc2)cc1-c1cnn(C)c1.
What is the InChIKey of benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate?
The InChIKey is IDAZURVPICNZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-30(2)27(32)24-15-26(34-18-20-10-6-4-7-11-20)25(14-23(24)22-16-29-31(3)17-22)28(33)35-19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3.
What are the key properties of benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate?
benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate has a molecular weight of 469.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate is sourced from PubChem (CID 66611924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).