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

C13H9F3N4O — CID 130431112

IUPAC3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1
InChIInChI=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)
InChIKeyPWNQHYZHYQKUEG-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.77
Rot. Bonds2

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

3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (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 Name3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431112
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1
InChIInChI=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)
InChIKeyPWNQHYZHYQKUEG-UHFFFAOYSA-N
XLogP2.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431112) is 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
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 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile 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 3-[3-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).