4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid

C22H23N5O5 — CID 53374773

IUPAC4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C(C)(C)C2=O)cn1
InChIInChI=1S/C22H23N5O5/c1-13-18(14(2)32-24-13)12-25-11-17(9-23-25)27-20(30)22(3,4)26(21(27)31)10-15-5-7-16(8-6-15)19(28)29/h5-9,11H,10,12H2,1-4H3,(H,28,29)
InChIKeyGGUBVUDTTKANFU-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.98
Rot. Bonds6

About 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid

4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid (PubChem CID 53374773) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
PubChem CID53374773
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C(C)(C)C2=O)cn1
InChIInChI=1S/C22H23N5O5/c1-13-18(14(2)32-24-13)12-25-11-17(9-23-25)27-20(30)22(3,4)26(21(27)31)10-15-5-7-16(8-6-15)19(28)29/h5-9,11H,10,12H2,1-4H3,(H,28,29)
InChIKeyGGUBVUDTTKANFU-UHFFFAOYSA-N
XLogP2.98
TPSA121.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.98
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 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid (CID 53374773) is 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid is Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C(C)(C)C2=O)cn1.
What is the InChIKey of 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The InChIKey is GGUBVUDTTKANFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-13-18(14(2)32-24-13)12-25-11-17(9-23-25)27-20(30)22(3,4)26(21(27)31)10-15-5-7-16(8-6-15)19(28)29/h5-9,11H,10,12H2,1-4H3,(H,28,29).
What are the key properties of 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid has a molecular weight of 437.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53374773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).