2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H19N3O2 — CID 17026152

IUPAC2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccccc1Cn1ccc(N2C(=O)C3CC=CCC3C2=O)n1
InChIInChI=1S/C19H19N3O2/c1-13-6-2-3-7-14(13)12-21-11-10-17(20-21)22-18(23)15-8-4-5-9-16(15)19(22)24/h2-7,10-11,15-16H,8-9,12H2,1H3
InChIKeyKUBSXFIPQCIFEA-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17026152) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17026152
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccccc1Cn1ccc(N2C(=O)C3CC=CCC3C2=O)n1
InChIInChI=1S/C19H19N3O2/c1-13-6-2-3-7-14(13)12-21-11-10-17(20-21)22-18(23)15-8-4-5-9-16(15)19(22)24/h2-7,10-11,15-16H,8-9,12H2,1H3
InChIKeyKUBSXFIPQCIFEA-UHFFFAOYSA-N
XLogP2.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17026152) is 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccccc1Cn1ccc(N2C(=O)C3CC=CCC3C2=O)n1.
What is the InChIKey of 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KUBSXFIPQCIFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-6-2-3-7-14(13)12-21-11-10-17(20-21)22-18(23)15-8-4-5-9-16(15)19(22)24/h2-7,10-11,15-16H,8-9,12H2,1H3.
What are the key properties of 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 321.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17026152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).