2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one

C17H16N4O2 — CID 57422413

IUPAC2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one
SMILESCc1noc(C)c1Cn1cc(N2Cc3ccccc3C2=O)cn1
InChIInChI=1S/C17H16N4O2/c1-11-16(12(2)23-19-11)10-20-9-14(7-18-20)21-8-13-5-3-4-6-15(13)17(21)22/h3-7,9H,8,10H2,1-2H3
InChIKeyVITVLDHHFJULOH-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one

2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one (PubChem CID 57422413) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one
PubChem CID57422413
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one
SMILESCc1noc(C)c1Cn1cc(N2Cc3ccccc3C2=O)cn1
InChIInChI=1S/C17H16N4O2/c1-11-16(12(2)23-19-11)10-20-9-14(7-18-20)21-8-13-5-3-4-6-15(13)17(21)22/h3-7,9H,8,10H2,1-2H3
InChIKeyVITVLDHHFJULOH-UHFFFAOYSA-N
XLogP2.70
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one (CID 57422413) is 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one is Cc1noc(C)c1Cn1cc(N2Cc3ccccc3C2=O)cn1.
What is the InChIKey of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one?
The InChIKey is VITVLDHHFJULOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-16(12(2)23-19-11)10-20-9-14(7-18-20)21-8-13-5-3-4-6-15(13)17(21)22/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one?
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3H-isoindol-1-one has a molecular weight of 308.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3H-isoindol-1-one is sourced from PubChem (CID 57422413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).