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

C19H16N4 — CID 3939445

IUPAC2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESCc1cccc(-c2nn(-c3ccccc3C#N)c3c2CCN3)c1
InChIInChI=1S/C19H16N4/c1-13-5-4-7-14(11-13)18-16-9-10-21-19(16)23(22-18)17-8-3-2-6-15(17)12-20/h2-8,11,21H,9-10H2,1H3
InChIKeyZYTHBNPQCZJPPF-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.69
Rot. Bonds2

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

2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (PubChem CID 3939445) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
PubChem CID3939445
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESCc1cccc(-c2nn(-c3ccccc3C#N)c3c2CCN3)c1
InChIInChI=1S/C19H16N4/c1-13-5-4-7-14(11-13)18-16-9-10-21-19(16)23(22-18)17-8-3-2-6-15(17)12-20/h2-8,11,21H,9-10H2,1H3
InChIKeyZYTHBNPQCZJPPF-UHFFFAOYSA-N
XLogP3.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (CID 3939445) is 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is Cc1cccc(-c2nn(-c3ccccc3C#N)c3c2CCN3)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The InChIKey is ZYTHBNPQCZJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c1-13-5-4-7-14(11-13)18-16-9-10-21-19(16)23(22-18)17-8-3-2-6-15(17)12-20/h2-8,11,21H,9-10H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile has a molecular weight of 300.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3939445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).