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

C17H14N4O3 — CID 57422411

IUPAC2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C17H14N4O3/c1-10-15(11(2)24-19-10)9-20-8-12(7-18-20)21-16(22)13-5-3-4-6-14(13)17(21)23/h3-8H,9H2,1-2H3
InChIKeyZJQAOEQHRDWIDX-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.34
Rot. Bonds3

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

2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione (PubChem CID 57422411) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione
PubChem CID57422411
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione
SMILESCc1noc(C)c1Cn1cc(N2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C17H14N4O3/c1-10-15(11(2)24-19-10)9-20-8-12(7-18-20)21-16(22)13-5-3-4-6-14(13)17(21)23/h3-8H,9H2,1-2H3
InChIKeyZJQAOEQHRDWIDX-UHFFFAOYSA-N
XLogP2.34
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione (CID 57422411) is 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione is Cc1noc(C)c1Cn1cc(N2C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione?
The InChIKey is ZJQAOEQHRDWIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-10-15(11(2)24-19-10)9-20-8-12(7-18-20)21-16(22)13-5-3-4-6-14(13)17(21)23/h3-8H,9H2,1-2H3.
What are the key properties of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione?
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione has a molecular weight of 322.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 57422411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).