3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C12H10N4 — CID 130431090

IUPAC3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C12H10N4/c13-8-16-6-10-11(7-16)14-15-12(10)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,14,15)
InChIKeyGGGOFAQLGFPVOQ-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.87
Rot. Bonds1

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

3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431090) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431090
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C12H10N4/c13-8-16-6-10-11(7-16)14-15-12(10)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,14,15)
InChIKeyGGGOFAQLGFPVOQ-UHFFFAOYSA-N
XLogP1.87
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.87
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-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431090) is 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3ccccc3)c2C1.
What is the InChIKey of 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is GGGOFAQLGFPVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-8-16-6-10-11(7-16)14-15-12(10)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,14,15).
What are the key properties of 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 210.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).