1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C18H23F3N4O5S — CID 118743922

IUPAC1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3c(CN(C)C)nn(C)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3S.C2HF3O2/c1-18(2)10-15-14-9-20(11-16(14)19(3)17-15)24(21,22)13-7-5-12(23-4)6-8-13;3-2(4,5)1(6)7/h5-8H,9-11H2,1-4H3;(H,6,7)
InChIKeyVDFWWLGCSNVIMG-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.83
Rot. Bonds5

About 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 118743922) has the molecular formula C18H23F3N4O5S and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID118743922
Molecular FormulaC18H23F3N4O5S
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC Name1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3c(CN(C)C)nn(C)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3S.C2HF3O2/c1-18(2)10-15-14-9-20(11-16(14)19(3)17-15)24(21,22)13-7-5-12(23-4)6-8-13;3-2(4,5)1(6)7/h5-8H,9-11H2,1-4H3;(H,6,7)
InChIKeyVDFWWLGCSNVIMG-UHFFFAOYSA-N
XLogP1.83
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 118743922) is 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)N2Cc3c(CN(C)C)nn(C)c3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VDFWWLGCSNVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.C2HF3O2/c1-18(2)10-15-14-9-20(11-16(14)19(3)17-15)24(21,22)13-7-5-12(23-4)6-8-13;3-2(4,5)1(6)7/h5-8H,9-11H2,1-4H3;(H,6,7).
What are the key properties of 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 464.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)sulfonyl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).