3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole

C13H14N4O — CID 71981003

IUPAC3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1cc(-n2cccc2)cn1
InChIInChI=1S/C13H14N4O/c1-10-13(11(2)18-15-10)9-17-8-12(7-14-17)16-5-3-4-6-16/h3-8H,9H2,1-2H3
InChIKeyPLLLCFDNLCHXAD-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.33
Rot. Bonds3

About 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole

3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole (PubChem CID 71981003) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
PubChem CID71981003
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1cc(-n2cccc2)cn1
InChIInChI=1S/C13H14N4O/c1-10-13(11(2)18-15-10)9-17-8-12(7-14-17)16-5-3-4-6-16/h3-8H,9H2,1-2H3
InChIKeyPLLLCFDNLCHXAD-UHFFFAOYSA-N
XLogP2.33
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-methylimidazolidine-2,4-dione
CID 57422470
4-[(4-ethenylpyrazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 122240819
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidin-4-one
CID 123607356
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 57422465
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine
CID 122240825
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethylideneimidazolidin-4-one
CID 118075109
1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one
CID 57422418
(5E)-5-benzylidene-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]imidazolidine-2,4-dione
CID 57462266
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(pyridin-2-ylmethyl)imidazolidin-2-one
CID 123271775
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-hydroxy-1-(3-phenylpropyl)imidazol-2-one
CID 91113462
2-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-hydroxy-1,2,4-triazolidin-3-one
CID 143767120
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 122240811

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole (CID 71981003) is 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole is Cc1noc(C)c1Cn1cc(-n2cccc2)cn1.
What is the InChIKey of 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole?
The InChIKey is PLLLCFDNLCHXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-10-13(11(2)18-15-10)9-17-8-12(7-14-17)16-5-3-4-6-16/h3-8H,9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole?
3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole has a molecular weight of 242.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 71981003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).