3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C21H21N5O4 — CID 139005419

IUPAC3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)C1(CC2)NC(=O)N(Cc2cc(-c3cnn(C)c3C)no2)C1=O
InChIInChI=1S/C21H21N5O4/c1-12-16(10-22-25(12)2)18-9-15(30-24-18)11-26-19(27)21(23-20(26)28)7-6-13-4-5-14(29-3)8-17(13)21/h4-5,8-10H,6-7,11H2,1-3H3,(H,23,28)
InChIKeyDKBGCBBUHKFBPT-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.29
Rot. Bonds4

About 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 139005419) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
PubChem CID139005419
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)C1(CC2)NC(=O)N(Cc2cc(-c3cnn(C)c3C)no2)C1=O
InChIInChI=1S/C21H21N5O4/c1-12-16(10-22-25(12)2)18-9-15(30-24-18)11-26-19(27)21(23-20(26)28)7-6-13-4-5-14(29-3)8-17(13)21/h4-5,8-10H,6-7,11H2,1-3H3,(H,23,28)
InChIKeyDKBGCBBUHKFBPT-UHFFFAOYSA-N
XLogP2.29
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 139005419) is 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is COc1ccc2c(c1)C1(CC2)NC(=O)N(Cc2cc(-c3cnn(C)c3C)no2)C1=O.
What is the InChIKey of 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is DKBGCBBUHKFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12-16(10-22-25(12)2)18-9-15(30-24-18)11-26-19(27)21(23-20(26)28)7-6-13-4-5-14(29-3)8-17(13)21/h4-5,8-10H,6-7,11H2,1-3H3,(H,23,28).
What are the key properties of 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 407.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 139005419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).