1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone

C11H14F3N3O — CID 90162765

IUPAC1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
SMILESCC(=O)N1Cc2c(C(F)(F)F)nn(C(C)C)c2C1
InChIInChI=1S/C11H14F3N3O/c1-6(2)17-9-5-16(7(3)18)4-8(9)10(15-17)11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyJUVWVYDHTQUWBP-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.34
Rot. Bonds1

About 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone

1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone (PubChem CID 90162765) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
PubChem CID90162765
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
SMILESCC(=O)N1Cc2c(C(F)(F)F)nn(C(C)C)c2C1
InChIInChI=1S/C11H14F3N3O/c1-6(2)17-9-5-16(7(3)18)4-8(9)10(15-17)11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyJUVWVYDHTQUWBP-UHFFFAOYSA-N
XLogP2.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
The IUPAC name of 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone (CID 90162765) is 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone is CC(=O)N1Cc2c(C(F)(F)F)nn(C(C)C)c2C1.
What is the InChIKey of 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
The InChIKey is JUVWVYDHTQUWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-6(2)17-9-5-16(7(3)18)4-8(9)10(15-17)11(12,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone?
1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone has a molecular weight of 261.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propan-2-yl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone is sourced from PubChem (CID 90162765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).