1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile

C20H17FN4 — CID 164607395

IUPAC1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCc1ccc(F)c(-c2nn(Cc3ccccc3)c3c2CN(C#N)C3)c1
InChIInChI=1S/C20H17FN4/c1-14-7-8-18(21)16(9-14)20-17-11-24(13-22)12-19(17)25(23-20)10-15-5-3-2-4-6-15/h2-9H,10-12H2,1H3
InChIKeyCFLSYLDZAQHIBL-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.84
Rot. Bonds3

About 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile

1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 164607395) has the molecular formula C20H17FN4 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID164607395
Molecular FormulaC20H17FN4
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCc1ccc(F)c(-c2nn(Cc3ccccc3)c3c2CN(C#N)C3)c1
InChIInChI=1S/C20H17FN4/c1-14-7-8-18(21)16(9-14)20-17-11-24(13-22)12-19(17)25(23-20)10-15-5-3-2-4-6-15/h2-9H,10-12H2,1H3
InChIKeyCFLSYLDZAQHIBL-UHFFFAOYSA-N
XLogP3.84
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
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 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 164607395) is 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile is Cc1ccc(F)c(-c2nn(Cc3ccccc3)c3c2CN(C#N)C3)c1.
What is the InChIKey of 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is CFLSYLDZAQHIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4/c1-14-7-8-18(21)16(9-14)20-17-11-24(13-22)12-19(17)25(23-20)10-15-5-3-2-4-6-15/h2-9H,10-12H2,1H3.
What are the key properties of 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 332.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 164607395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).