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

C18H14N4O — CID 130431071

IUPAC3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c2C1
InChIInChI=1S/C18H14N4O/c19-12-22-10-16-17(11-22)20-21-18(16)13-6-8-15(9-7-13)23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,21)
InChIKeyCRXAEZHYQKBIIL-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.67
Rot. Bonds3

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

3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431071) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431071
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c2C1
InChIInChI=1S/C18H14N4O/c19-12-22-10-16-17(11-22)20-21-18(16)13-6-8-15(9-7-13)23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,21)
InChIKeyCRXAEZHYQKBIIL-UHFFFAOYSA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.67
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-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431071) is 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c2C1.
What is the InChIKey of 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is CRXAEZHYQKBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c19-12-22-10-16-17(11-22)20-21-18(16)13-6-8-15(9-7-13)23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,21).
What are the key properties of 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 302.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).