5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

C16H19F3N4O5S — CID 118744515

IUPAC5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1Cc2[nH]nc(COCc3cccnc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O3S.C2HF3O2/c1-2-22(19,20)18-7-12-13(8-18)16-17-14(12)10-21-9-11-4-3-5-15-6-11;3-2(4,5)1(6)7/h3-6H,2,7-10H2,1H3,(H,16,17);(H,6,7)
InChIKeyMJAQWQJVJHKKHI-UHFFFAOYSA-N
MW436.41 g/mol
LogP1.82
Rot. Bonds6

About 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 118744515) has the molecular formula C16H19F3N4O5S and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
PubChem CID118744515
Molecular FormulaC16H19F3N4O5S
Molecular Weight436.41 g/mol
Exact Mass436.10
IUPAC Name5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1Cc2[nH]nc(COCc3cccnc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O3S.C2HF3O2/c1-2-22(19,20)18-7-12-13(8-18)16-17-14(12)10-21-9-11-4-3-5-15-6-11;3-2(4,5)1(6)7/h3-6H,2,7-10H2,1H3,(H,16,17);(H,6,7)
InChIKeyMJAQWQJVJHKKHI-UHFFFAOYSA-N
XLogP1.82
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (CID 118744515) is 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1Cc2[nH]nc(COCc3cccnc3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is MJAQWQJVJHKKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S.C2HF3O2/c1-2-22(19,20)18-7-12-13(8-18)16-17-14(12)10-21-9-11-4-3-5-15-6-11;3-2(4,5)1(6)7/h3-6H,2,7-10H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 436.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).