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

C19H17ClF4N4O3S — CID 69203505

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2=CN(S(=O)(=O)c3ccc(F)cc3)CC2C1
InChIInChI=1S/C19H17ClF4N4O3S/c1-11-17(20)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(21)3-5-15/h2-5,8,13H,6-7,9-10H2,1H3
InChIKeyYBIJSHCSSRWALA-UHFFFAOYSA-N
MW492.88 g/mol
LogP3.05
Rot. Bonds4

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 69203505) has the molecular formula C19H17ClF4N4O3S and a molecular weight of 492.88 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID69203505
Molecular FormulaC19H17ClF4N4O3S
Molecular Weight492.88 g/mol
Exact Mass492.06
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2=CN(S(=O)(=O)c3ccc(F)cc3)CC2C1
InChIInChI=1S/C19H17ClF4N4O3S/c1-11-17(20)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(21)3-5-15/h2-5,8,13H,6-7,9-10H2,1H3
InChIKeyYBIJSHCSSRWALA-UHFFFAOYSA-N
XLogP3.05
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 53.05
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-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 69203505) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[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-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CC2=CN(S(=O)(=O)c3ccc(F)cc3)CC2C1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is YBIJSHCSSRWALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N4O3S/c1-11-17(20)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(21)3-5-15/h2-5,8,13H,6-7,9-10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 492.88 g/mol, XLogP of 3.05, 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-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 69203505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).