1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone

C7H7F2N3O — CID 131102913

IUPAC1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1Cc2cn[nH]c2C1
InChIInChI=1S/C7H7F2N3O/c8-6(9)7(13)12-2-4-1-10-11-5(4)3-12/h1,6H,2-3H2,(H,10,11)
InChIKeySABCLGPITHQQJW-UHFFFAOYSA-N
MW187.15 g/mol
LogP0.52
Rot. Bonds1

About 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone

1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone (PubChem CID 131102913) has the molecular formula C7H7F2N3O and a molecular weight of 187.15 g/mol. Its IUPAC name is 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone
PubChem CID131102913
Molecular FormulaC7H7F2N3O
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Name1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1Cc2cn[nH]c2C1
InChIInChI=1S/C7H7F2N3O/c8-6(9)7(13)12-2-4-1-10-11-5(4)3-12/h1,6H,2-3H2,(H,10,11)
InChIKeySABCLGPITHQQJW-UHFFFAOYSA-N
XLogP0.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone (CID 131102913) is 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone is O=C(C(F)F)N1Cc2cn[nH]c2C1.
What is the InChIKey of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone?
The InChIKey is SABCLGPITHQQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O/c8-6(9)7(13)12-2-4-1-10-11-5(4)3-12/h1,6H,2-3H2,(H,10,11).
What are the key properties of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone?
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone has a molecular weight of 187.15 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2-difluoroethanone is sourced from PubChem (CID 131102913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).