2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H21N3O2 — CID 71834403

IUPAC2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(Cn2cc(N3C(=O)C4CCCCC4C3=O)cn2)c1
InChIInChI=1S/C19H21N3O2/c1-13-5-4-6-14(9-13)11-21-12-15(10-20-21)22-18(23)16-7-2-3-8-17(16)19(22)24/h4-6,9-10,12,16-17H,2-3,7-8,11H2,1H3
InChIKeyIYXDDDADSZHVFR-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.92
Rot. Bonds3

About 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 71834403) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID71834403
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(Cn2cc(N3C(=O)C4CCCCC4C3=O)cn2)c1
InChIInChI=1S/C19H21N3O2/c1-13-5-4-6-14(9-13)11-21-12-15(10-20-21)22-18(23)16-7-2-3-8-17(16)19(22)24/h4-6,9-10,12,16-17H,2-3,7-8,11H2,1H3
InChIKeyIYXDDDADSZHVFR-UHFFFAOYSA-N
XLogP2.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 71834403) is 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(Cn2cc(N3C(=O)C4CCCCC4C3=O)cn2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is IYXDDDADSZHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-5-4-6-14(9-13)11-21-12-15(10-20-21)22-18(23)16-7-2-3-8-17(16)19(22)24/h4-6,9-10,12,16-17H,2-3,7-8,11H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 323.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 71834403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).