3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C12H9FN4 — CID 130431064

IUPAC3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C12H9FN4/c13-9-3-1-8(2-4-9)12-10-5-17(7-14)6-11(10)15-16-12/h1-4H,5-6H2,(H,15,16)
InChIKeyXHEARYBLESEJLK-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.01
Rot. Bonds1

About 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431064) has the molecular formula C12H9FN4 and a molecular weight of 228.23 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431064
Molecular FormulaC12H9FN4
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C12H9FN4/c13-9-3-1-8(2-4-9)12-10-5-17(7-14)6-11(10)15-16-12/h1-4H,5-6H2,(H,15,16)
InChIKeyXHEARYBLESEJLK-UHFFFAOYSA-N
XLogP2.01
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431064) is 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is XHEARYBLESEJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4/c13-9-3-1-8(2-4-9)12-10-5-17(7-14)6-11(10)15-16-12/h1-4H,5-6H2,(H,15,16).
What are the key properties of 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).