3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

C21H22FN5O3 — CID 53373848

IUPAC3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(F)c3)C(C)(C)C2=O)cn1
InChIInChI=1S/C21H22FN5O3/c1-13-18(14(2)30-24-13)12-25-11-17(9-23-25)27-19(28)21(3,4)26(20(27)29)10-15-6-5-7-16(22)8-15/h5-9,11H,10,12H2,1-4H3
InChIKeyMKLVFRUDEUJWJY-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.42
Rot. Bonds5

About 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 53373848) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID53373848
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(F)c3)C(C)(C)C2=O)cn1
InChIInChI=1S/C21H22FN5O3/c1-13-18(14(2)30-24-13)12-25-11-17(9-23-25)27-19(28)21(3,4)26(20(27)29)10-15-6-5-7-16(22)8-15/h5-9,11H,10,12H2,1-4H3
InChIKeyMKLVFRUDEUJWJY-UHFFFAOYSA-N
XLogP3.42
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione (CID 53373848) is 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione is Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(F)c3)C(C)(C)C2=O)cn1.
What is the InChIKey of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is MKLVFRUDEUJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-13-18(14(2)30-24-13)12-25-11-17(9-23-25)27-19(28)21(3,4)26(20(27)29)10-15-6-5-7-16(22)8-15/h5-9,11H,10,12H2,1-4H3.
What are the key properties of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 411.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 53373848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).