PWNQHYZHYQKUEG-UHFFFAOYSA-N

C₁₃H₉F₃N₄O — CID 130431112

About PWNQHYZHYQKUEG-UHFFFAOYSA-N

PWNQHYZHYQKUEG-UHFFFAOYSA-N (PubChem CID 130431112) has the molecular formula C₁₃H₉F₃N₄O and a molecular weight of 294.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: PWNQHYZHYQKUEG-UHFFFAOYSA-N
• PubChem CID: 130431112
• Molecular Formula: C₁₃H₉F₃N₄O
• Molecular Weight: 294.24 g/mol
• Exact Mass: 294.07
• IUPAC Name: 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
• SMILES: N#CN1Cc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1
• InChI: InChI=1S/C13H9F3N4O/c14-13(15,16)21-9-3-1-2-8(4-9)12-10-5-20(7-17)6-11(10)18-19-12/h1-4H,5-6H2,(H,18,19)
• InChIKey: PWNQHYZHYQKUEG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.24
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PWNQHYZHYQKUEG-UHFFFAOYSA-N?

The IUPAC name of PWNQHYZHYQKUEG-UHFFFAOYSA-N (CID 130431112) is 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

What is the SMILES notation for PWNQHYZHYQKUEG-UHFFFAOYSA-N?

The canonical SMILES for PWNQHYZHYQKUEG-UHFFFAOYSA-N is N#CN1Cc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1.

What is the InChIKey of PWNQHYZHYQKUEG-UHFFFAOYSA-N?

The InChIKey is PWNQHYZHYQKUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c14-13(15,16)21-9-3-1-2-8(4-9)12-10-5-20(7-17)6-11(10)18-19-12/h1-4H,5-6H2,(H,18,19).

What are the key properties of PWNQHYZHYQKUEG-UHFFFAOYSA-N?

PWNQHYZHYQKUEG-UHFFFAOYSA-N has a molecular weight of 294.24 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for PWNQHYZHYQKUEG-UHFFFAOYSA-N is sourced from PubChem (CID 130431112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130431112 — identifiers, structure, computed properties (public domain)

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