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

C18H16Cl3N3O2 — CID 71834384

IUPAC2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2/c19-13-6-5-10(7-14(13)20)8-23-9-15(21)16(22-23)24-17(25)11-3-1-2-4-12(11)18(24)26/h5-7,9,11-12H,1-4,8H2
InChIKeyUTTAMVRRRDTIKB-UHFFFAOYSA-N
MW412.70 g/mol
LogP4.57
Rot. Bonds3

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

2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 71834384) has the molecular formula C18H16Cl3N3O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID71834384
Molecular FormulaC18H16Cl3N3O2
Molecular Weight412.70 g/mol
Exact Mass411.03
IUPAC Name2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2/c19-13-6-5-10(7-14(13)20)8-23-9-15(21)16(22-23)24-17(25)11-3-1-2-4-12(11)18(24)26/h5-7,9,11-12H,1-4,8H2
InChIKeyUTTAMVRRRDTIKB-UHFFFAOYSA-N
XLogP4.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023509
(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124713668
(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023712
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834328
(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023597
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834344
(3aS,7aR)-2-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19583830
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
CID 98234498

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 71834384) is 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UTTAMVRRRDTIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2/c19-13-6-5-10(7-14(13)20)8-23-9-15(21)16(22-23)24-17(25)11-3-1-2-4-12(11)18(24)26/h5-7,9,11-12H,1-4,8H2.
What are the key properties of 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 412.70 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 71834384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).