4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid

C16H16N4O4 — CID 132971291

IUPAC4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCn1cc(C2(C)NC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cn1
InChIInChI=1S/C16H16N4O4/c1-16(12-7-17-19(2)9-12)14(23)20(15(24)18-16)8-10-3-5-11(6-4-10)13(21)22/h3-7,9H,8H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyDAGZESXJGOHUES-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.09
Rot. Bonds4

About 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid

4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid (PubChem CID 132971291) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
PubChem CID132971291
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCn1cc(C2(C)NC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cn1
InChIInChI=1S/C16H16N4O4/c1-16(12-7-17-19(2)9-12)14(23)20(15(24)18-16)8-10-3-5-11(6-4-10)13(21)22/h3-7,9H,8H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyDAGZESXJGOHUES-UHFFFAOYSA-N
XLogP1.09
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid (CID 132971291) is 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid is Cn1cc(C2(C)NC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cn1.
What is the InChIKey of 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The InChIKey is DAGZESXJGOHUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-16(12-7-17-19(2)9-12)14(23)20(15(24)18-16)8-10-3-5-11(6-4-10)13(21)22/h3-7,9H,8H2,1-2H3,(H,18,24)(H,21,22).
What are the key properties of 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 132971291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).