2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

C19H19Cl2F3N4O3S — CID 58622952

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2CN(S(=O)(=O)c3ccc(Cl)cc3)CC2C1
InChIInChI=1S/C19H19Cl2F3N4O3S/c1-11-17(21)18(19(22,23)24)25-28(11)10-16(29)26-6-12-8-27(9-13(12)7-26)32(30,31)15-4-2-14(20)3-5-15/h2-5,12-13H,6-10H2,1H3
InChIKeyWPUPIPXMEFMTCD-UHFFFAOYSA-N
MW511.35 g/mol
LogP3.30
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 58622952) has the molecular formula C19H19Cl2F3N4O3S and a molecular weight of 511.35 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID58622952
Molecular FormulaC19H19Cl2F3N4O3S
Molecular Weight511.35 g/mol
Exact Mass510.05
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2CN(S(=O)(=O)c3ccc(Cl)cc3)CC2C1
InChIInChI=1S/C19H19Cl2F3N4O3S/c1-11-17(21)18(19(22,23)24)25-28(11)10-16(29)26-6-12-8-27(9-13(12)7-26)32(30,31)15-4-2-14(20)3-5-15/h2-5,12-13H,6-10H2,1H3
InChIKeyWPUPIPXMEFMTCD-UHFFFAOYSA-N
XLogP3.30
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 58622952) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2CN(S(=O)(=O)c3ccc(Cl)cc3)CC2C1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is WPUPIPXMEFMTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N4O3S/c1-11-17(21)18(19(22,23)24)25-28(11)10-16(29)26-6-12-8-27(9-13(12)7-26)32(30,31)15-4-2-14(20)3-5-15/h2-5,12-13H,6-10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 511.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 58622952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).