2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde

C15H20N6O3 — CID 174600854

IUPAC2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde
SMILESCc1noc(C)c1Cn1cc(C2NC(C(=O)C=O)N(C)N2C)cn1
InChIInChI=1S/C15H20N6O3/c1-9-12(10(2)24-18-9)7-21-6-11(5-16-21)14-17-15(13(23)8-22)20(4)19(14)3/h5-6,8,14-15,17H,7H2,1-4H3
InChIKeyPOVBWAVKEZJSGO-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.01
Rot. Bonds5

About 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde

2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde (PubChem CID 174600854) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde
PubChem CID174600854
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde
SMILESCc1noc(C)c1Cn1cc(C2NC(C(=O)C=O)N(C)N2C)cn1
InChIInChI=1S/C15H20N6O3/c1-9-12(10(2)24-18-9)7-21-6-11(5-16-21)14-17-15(13(23)8-22)20(4)19(14)3/h5-6,8,14-15,17H,7H2,1-4H3
InChIKeyPOVBWAVKEZJSGO-UHFFFAOYSA-N
XLogP0.01
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(hydroxymethyl)imidazolidin-4-yl]-2-oxoacetaldehyde
CID 174616159
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 122240811
4-[(4-ethenylpyrazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 122240819
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
CID 70646299
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
CID 4645676
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 57422291
3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 71981003
1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
CID 57422492
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-methylimidazolidine-2,4-dione
CID 57422470
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidin-4-one
CID 123607356
1-(3-chlorophenyl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
CID 58409638
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 58409595

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde (CID 174600854) is 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde is Cc1noc(C)c1Cn1cc(C2NC(C(=O)C=O)N(C)N2C)cn1.
What is the InChIKey of 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde?
The InChIKey is POVBWAVKEZJSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-9-12(10(2)24-18-9)7-21-6-11(5-16-21)14-17-15(13(23)8-22)20(4)19(14)3/h5-6,8,14-15,17H,7H2,1-4H3.
What are the key properties of 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde?
2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde has a molecular weight of 332.36 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,2-dimethyl-1,2,4-triazolidin-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).