(2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one

C20H21N5O4 — CID 173464433

IUPAC(2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one
SMILESCc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccc(O)cc3)/C2=C\O)cn1
InChIInChI=1S/C20H21N5O4/c1-13-18(14(2)29-22-13)10-24-9-16(7-21-24)25-19(12-26)23(11-20(25)28)8-15-3-5-17(27)6-4-15/h3-7,9,12,26-27H,8,10-11H2,1-2H3/b19-12+
InChIKeyGYWCHKNUGSYABZ-XDHOZWIPSA-N
MW395.42 g/mol
LogP2.45
Rot. Bonds5

About (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one

(2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one (PubChem CID 173464433) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one
PubChem CID173464433
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one
SMILESCc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccc(O)cc3)/C2=C\O)cn1
InChIInChI=1S/C20H21N5O4/c1-13-18(14(2)29-22-13)10-24-9-16(7-21-24)25-19(12-26)23(11-20(25)28)8-15-3-5-17(27)6-4-15/h3-7,9,12,26-27H,8,10-11H2,1-2H3/b19-12+
InChIKeyGYWCHKNUGSYABZ-XDHOZWIPSA-N
XLogP2.45
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one?
The IUPAC name of (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one (CID 173464433) is (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one.
What is the SMILES notation for (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one?
The canonical SMILES for (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one is Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccc(O)cc3)/C2=C\O)cn1.
What is the InChIKey of (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one?
The InChIKey is GYWCHKNUGSYABZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-13-18(14(2)29-22-13)10-24-9-16(7-21-24)25-19(12-26)23(11-20(25)28)8-15-3-5-17(27)6-4-15/h3-7,9,12,26-27H,8,10-11H2,1-2H3/b19-12+.
What are the key properties of (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one?
(2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one has a molecular weight of 395.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-(hydroxymethylidene)-1-[(4-hydroxyphenyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 173464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).