5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione

C21H18N4O4 — CID 16610811

IUPAC5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-n3cccn3)cc2)C1=O
InChIInChI=1S/C21H18N4O4/c1-21(15-5-8-17-18(11-15)29-13-28-17)19(26)24(20(27)23-21)12-14-3-6-16(7-4-14)25-10-2-9-22-25/h2-11H,12-13H2,1H3,(H,23,27)
InChIKeyYJGCUKNVDHKZLR-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.57
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 16610811) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID16610811
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-n3cccn3)cc2)C1=O
InChIInChI=1S/C21H18N4O4/c1-21(15-5-8-17-18(11-15)29-13-28-17)19(26)24(20(27)23-21)12-14-3-6-16(7-4-14)25-10-2-9-22-25/h2-11H,12-13H2,1H3,(H,23,27)
InChIKeyYJGCUKNVDHKZLR-UHFFFAOYSA-N
XLogP2.57
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 17397810
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 25437321
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7691995
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7180504
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 27723530
5-(1,3-benzodioxol-5-yl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 17396815

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione (CID 16610811) is 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione is CC1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-n3cccn3)cc2)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is YJGCUKNVDHKZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-21(15-5-8-17-18(11-15)29-13-28-17)19(26)24(20(27)23-21)12-14-3-6-16(7-4-14)25-10-2-9-22-25/h2-11H,12-13H2,1H3,(H,23,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 390.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 16610811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).