2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile

C13H12N4 — CID 105481974

IUPAC2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccccc2C#N)c2c1CNC2
InChIInChI=1S/C13H12N4/c1-9-11-7-15-8-13(11)17(16-9)12-5-3-2-4-10(12)6-14/h2-5,15H,7-8H2,1H3
InChIKeyQTBMVSQLPIRZAX-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.66
Rot. Bonds1

About 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile

2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile (PubChem CID 105481974) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
PubChem CID105481974
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccccc2C#N)c2c1CNC2
InChIInChI=1S/C13H12N4/c1-9-11-7-15-8-13(11)17(16-9)12-5-3-2-4-10(12)6-14/h2-5,15H,7-8H2,1H3
InChIKeyQTBMVSQLPIRZAX-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-cyclopenta[d]pyrazol-1-yl)benzonitrile
CID 105480725
3-methyl-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 172596733
3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
CID 105481976
2-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]benzonitrile
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ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
1-(2,4-difluorophenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586496
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775
2-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 55265767
ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile
CID 91278482
2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3939445
2-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenol
CID 105485759
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
The IUPAC name of 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile (CID 105481974) is 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile is Cc1nn(-c2ccccc2C#N)c2c1CNC2.
What is the InChIKey of 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
The InChIKey is QTBMVSQLPIRZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-9-11-7-15-8-13(11)17(16-9)12-5-3-2-4-10(12)6-14/h2-5,15H,7-8H2,1H3.
What are the key properties of 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile?
2-(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 2-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile is sourced from PubChem (CID 105481974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).