1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone

C20H19Cl2F3N4O2 — CID 158792375

IUPAC1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)cc1C(F)(F)F
InChIInChI=1S/C20H19Cl2F3N4O2/c1-11(30)18-16(20(23,24)25)10-29(26-18)19(31)28-8-13-6-27(7-14(13)9-28)5-12-4-15(21)2-3-17(12)22/h2-4,10,13-14H,5-9H2,1H3
InChIKeyXHGITQLMDZWWTG-UHFFFAOYSA-N
MW475.30 g/mol
LogP4.44
Rot. Bonds3

About 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone

1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone (PubChem CID 158792375) has the molecular formula C20H19Cl2F3N4O2 and a molecular weight of 475.30 g/mol. Its IUPAC name is 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone
PubChem CID158792375
Molecular FormulaC20H19Cl2F3N4O2
Molecular Weight475.30 g/mol
Exact Mass474.08
IUPAC Name1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)cc1C(F)(F)F
InChIInChI=1S/C20H19Cl2F3N4O2/c1-11(30)18-16(20(23,24)25)10-29(26-18)19(31)28-8-13-6-27(7-14(13)9-28)5-12-4-15(21)2-3-17(12)22/h2-4,10,13-14H,5-9H2,1H3
InChIKeyXHGITQLMDZWWTG-UHFFFAOYSA-N
XLogP4.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone (CID 158792375) is 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)cc1C(F)(F)F.
What is the InChIKey of 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone?
The InChIKey is XHGITQLMDZWWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O2/c1-11(30)18-16(20(23,24)25)10-29(26-18)19(31)28-8-13-6-27(7-14(13)9-28)5-12-4-15(21)2-3-17(12)22/h2-4,10,13-14H,5-9H2,1H3.
What are the key properties of 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone?
1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone has a molecular weight of 475.30 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 158792375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).