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

C19H19Cl2N3O2 — CID 71834344

IUPAC2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CCCCC3C2=O)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H19Cl2N3O2/c1-11-9-17(22-23(11)10-14-15(20)7-4-8-16(14)21)24-18(25)12-5-2-3-6-13(12)19(24)26/h4,7-9,12-13H,2-3,5-6,10H2,1H3
InChIKeySEPTUXSDJNCMIN-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.23
Rot. Bonds3

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

2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 71834344) has the molecular formula C19H19Cl2N3O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID71834344
Molecular FormulaC19H19Cl2N3O2
Molecular Weight392.29 g/mol
Exact Mass391.09
IUPAC Name2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CCCCC3C2=O)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H19Cl2N3O2/c1-11-9-17(22-23(11)10-14-15(20)7-4-8-16(14)21)24-18(25)12-5-2-3-6-13(12)19(24)26/h4,7-9,12-13H,2-3,5-6,10H2,1H3
InChIKeySEPTUXSDJNCMIN-UHFFFAOYSA-N
XLogP4.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.23
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-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 71834344) is 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(N2C(=O)C3CCCCC3C2=O)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SEPTUXSDJNCMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2/c1-11-9-17(22-23(11)10-14-15(20)7-4-8-16(14)21)24-18(25)12-5-2-3-6-13(12)19(24)26/h4,7-9,12-13H,2-3,5-6,10H2,1H3.
What are the key properties of 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 392.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 71834344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).