(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

C20H21N5O4 — CID 53374961

IUPAC(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)[C@H](C)N(Cc3cccc(O)c3)C2=O)cn1
InChIInChI=1S/C20H21N5O4/c1-12-18(14(3)29-22-12)11-23-10-16(8-21-23)25-19(27)13(2)24(20(25)28)9-15-5-4-6-17(26)7-15/h4-8,10,13,26H,9,11H2,1-3H3/t13-/m0/s1
InChIKeyDTGMDFOHVZBFOC-ZDUSSCGKSA-N
MW395.42 g/mol
LogP2.60
Rot. Bonds5

About (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 53374961) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID53374961
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)[C@H](C)N(Cc3cccc(O)c3)C2=O)cn1
InChIInChI=1S/C20H21N5O4/c1-12-18(14(3)29-22-12)11-23-10-16(8-21-23)25-19(27)13(2)24(20(25)28)9-15-5-4-6-17(26)7-15/h4-8,10,13,26H,9,11H2,1-3H3/t13-/m0/s1
InChIKeyDTGMDFOHVZBFOC-ZDUSSCGKSA-N
XLogP2.60
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.60
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 (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione (CID 53374961) is (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione is Cc1noc(C)c1Cn1cc(N2C(=O)[C@H](C)N(Cc3cccc(O)c3)C2=O)cn1.
What is the InChIKey of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is DTGMDFOHVZBFOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-12-18(14(3)29-22-12)11-23-10-16(8-21-23)25-19(27)13(2)24(20(25)28)9-15-5-4-6-17(26)7-15/h4-8,10,13,26H,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
(5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 395.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 53374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).