[1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C18H27F3N4O3 — CID 118742627

IUPAC[1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1Cc2c(C(=O)N3CCCC3)nn(C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-12(2)6-9-19-10-13-14(11-19)18(3)17-15(13)16(21)20-7-4-5-8-20;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7)
InChIKeyLWRBFTRPMAIQQR-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.65
Rot. Bonds4

About [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742627) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742627
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name[1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1Cc2c(C(=O)N3CCCC3)nn(C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-12(2)6-9-19-10-13-14(11-19)18(3)17-15(13)16(21)20-7-4-5-8-20;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7)
InChIKeyLWRBFTRPMAIQQR-UHFFFAOYSA-N
XLogP2.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742627) is [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)CCN1Cc2c(C(=O)N3CCCC3)nn(C)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LWRBFTRPMAIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-12(2)6-9-19-10-13-14(11-19)18(3)17-15(13)16(21)20-7-4-5-8-20;3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;(H,6,7).
What are the key properties of [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).