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

C20H19N5O4 — CID 57422446

IUPAC3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde
SMILESCc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(C=O)c3)C2=O)cn1
InChIInChI=1S/C20H19N5O4/c1-13-18(14(2)29-22-13)10-24-9-17(7-21-24)25-19(27)11-23(20(25)28)8-15-4-3-5-16(6-15)12-26/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyVTSIHWQMRXCCOT-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.32
Rot. Bonds6

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

3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde (PubChem CID 57422446) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde
PubChem CID57422446
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde
SMILESCc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(C=O)c3)C2=O)cn1
InChIInChI=1S/C20H19N5O4/c1-13-18(14(2)29-22-13)10-24-9-17(7-21-24)25-19(27)11-23(20(25)28)8-15-4-3-5-16(6-15)12-26/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyVTSIHWQMRXCCOT-UHFFFAOYSA-N
XLogP2.32
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde (CID 57422446) is 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde is Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(C=O)c3)C2=O)cn1.
What is the InChIKey of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde?
The InChIKey is VTSIHWQMRXCCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13-18(14(2)29-22-13)10-24-9-17(7-21-24)25-19(27)11-23(20(25)28)8-15-4-3-5-16(6-15)12-26/h3-7,9,12H,8,10-11H2,1-2H3.
What are the key properties of 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde?
3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde has a molecular weight of 393.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 57422446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).