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

C20H18N6O3 — CID 57422441

IUPAC2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESCc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3C#N)C2=O)cn1
InChIInChI=1S/C20H18N6O3/c1-13-18(14(2)29-23-13)11-25-10-17(8-22-25)26-19(27)12-24(20(26)28)9-16-6-4-3-5-15(16)7-21/h3-6,8,10H,9,11-12H2,1-2H3
InChIKeyCBCVXSCCJFRHQZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.38
Rot. Bonds5

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

2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 57422441) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID57422441
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESCc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3C#N)C2=O)cn1
InChIInChI=1S/C20H18N6O3/c1-13-18(14(2)29-23-13)11-25-10-17(8-22-25)26-19(27)12-24(20(26)28)9-16-6-4-3-5-15(16)7-21/h3-6,8,10H,9,11-12H2,1-2H3
InChIKeyCBCVXSCCJFRHQZ-UHFFFAOYSA-N
XLogP2.38
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 57422441) is 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3C#N)C2=O)cn1.
What is the InChIKey of 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is CBCVXSCCJFRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-13-18(14(2)29-23-13)11-25-10-17(8-22-25)26-19(27)12-24(20(26)28)9-16-6-4-3-5-15(16)7-21/h3-6,8,10H,9,11-12H2,1-2H3.
What are the key properties of 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile?
2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 390.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 57422441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).