3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile

C13H12N4 — CID 105481976

IUPAC3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2cccc(C#N)c2)c2c1CNC2
InChIInChI=1S/C13H12N4/c1-9-12-7-15-8-13(12)17(16-9)11-4-2-3-10(5-11)6-14/h2-5,15H,7-8H2,1H3
InChIKeyXFGRKYUOJGKLKC-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.66
Rot. Bonds1

About 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile

3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile (PubChem CID 105481976) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
PubChem CID105481976
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2cccc(C#N)c2)c2c1CNC2
InChIInChI=1S/C13H12N4/c1-9-12-7-15-8-13(12)17(16-9)11-4-2-3-10(5-11)6-14/h2-5,15H,7-8H2,1H3
InChIKeyXFGRKYUOJGKLKC-UHFFFAOYSA-N
XLogP1.66
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
CID 105481974
1-(3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 84647418
3-(3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl)aniline
CID 105485912
3-methyl-1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586522
3-methyl-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 172596733
3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 43542996
3-(4-amino-5-methylpyrazol-1-yl)benzonitrile
CID 60867380
3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile
CID 43543000
1-(3-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-amine
CID 83868837
1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82588718
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
The IUPAC name of 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile (CID 105481976) is 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
The canonical SMILES for 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile is Cc1nn(-c2cccc(C#N)c2)c2c1CNC2.
What is the InChIKey of 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
The InChIKey is XFGRKYUOJGKLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-9-12-7-15-8-13(12)17(16-9)11-4-2-3-10(5-11)6-14/h2-5,15H,7-8H2,1H3.
What are the key properties of 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile is sourced from PubChem (CID 105481976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).