3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one

C8H7F3IN3O — CID 118493340

IUPAC3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C8H7F3IN3O/c9-8(10,11)1-6(16)15-2-4-5(3-15)13-14-7(4)12/h1-3H2,(H,13,14)
InChIKeyJXNTUFLHFNREIO-UHFFFAOYSA-N
MW345.06 g/mol
LogP1.81
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one

3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (PubChem CID 118493340) has the molecular formula C8H7F3IN3O and a molecular weight of 345.06 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
PubChem CID118493340
Molecular FormulaC8H7F3IN3O
Molecular Weight345.06 g/mol
Exact Mass344.96
IUPAC Name3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C8H7F3IN3O/c9-8(10,11)1-6(16)15-2-4-5(3-15)13-14-7(4)12/h1-3H2,(H,13,14)
InChIKeyJXNTUFLHFNREIO-UHFFFAOYSA-N
XLogP1.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 117614475
3,3,3-trifluoro-1-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 118491639
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone
CID 130657258
2,2-Difluoro-1-{2h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
CID 130775985
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluoro-2-methylpropan-1-one
CID 131014169
2,2-Difluoro-1-{2h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl}ethan-1-one
CID 131102913
tert-Butyl 3-iodo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
CID 10427041
3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 146597145

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one (CID 118493340) is 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is O=C(CC(F)(F)F)N1Cc2[nH]nc(I)c2C1.
What is the InChIKey of 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
The InChIKey is JXNTUFLHFNREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3IN3O/c9-8(10,11)1-6(16)15-2-4-5(3-15)13-14-7(4)12/h1-3H2,(H,13,14).
What are the key properties of 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one?
3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one has a molecular weight of 345.06 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 118493340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).