3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C17H19FN6 — CID 130431049

IUPAC3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3CN(C#N)C4)c(F)c2)CC1
InChIInChI=1S/C17H19FN6/c1-22-4-6-24(7-5-22)12-2-3-13(15(18)8-12)17-14-9-23(11-19)10-16(14)20-21-17/h2-3,8H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyOTMHRZKJSLANPT-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.76
Rot. Bonds2

About 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431049) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431049
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3CN(C#N)C4)c(F)c2)CC1
InChIInChI=1S/C17H19FN6/c1-22-4-6-24(7-5-22)12-2-3-13(15(18)8-12)17-14-9-23(11-19)10-16(14)20-21-17/h2-3,8H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyOTMHRZKJSLANPT-UHFFFAOYSA-N
XLogP1.76
TPSA62.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431049) is 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is CN1CCN(c2ccc(-c3n[nH]c4c3CN(C#N)C4)c(F)c2)CC1.
What is the InChIKey of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is OTMHRZKJSLANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-22-4-6-24(7-5-22)12-2-3-13(15(18)8-12)17-14-9-23(11-19)10-16(14)20-21-17/h2-3,8H,4-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 326.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).