methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate

C21H21N5O5 — CID 57422428

IUPACmethyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1
InChIInChI=1S/C21H21N5O5/c1-13-18(14(2)31-23-13)11-25-10-17(8-22-25)26-19(27)12-24(21(26)29)9-15-5-4-6-16(7-15)20(28)30-3/h4-8,10H,9,11-12H2,1-3H3
InChIKeyBRVFGECVAWZHNJ-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate

methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 57422428) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
PubChem CID57422428
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Namemethyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1
InChIInChI=1S/C21H21N5O5/c1-13-18(14(2)31-23-13)11-25-10-17(8-22-25)26-19(27)12-24(21(26)29)9-15-5-4-6-16(7-15)20(28)30-3/h4-8,10H,9,11-12H2,1-3H3
InChIKeyBRVFGECVAWZHNJ-UHFFFAOYSA-N
XLogP2.29
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate 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 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate (CID 57422428) is methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1.
What is the InChIKey of methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is BRVFGECVAWZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-13-18(14(2)31-23-13)11-25-10-17(8-22-25)26-19(27)12-24(21(26)29)9-15-5-4-6-16(7-15)20(28)30-3/h4-8,10H,9,11-12H2,1-3H3.
What are the key properties of methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate?
methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 423.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 57422428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).