5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile

C15H16N4 — CID 3336272

IUPAC5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile
SMILESCc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1
InChIInChI=1S/C15H16N4/c1-11-3-5-12(6-4-11)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3
InChIKeyLAPCIVNYLSDPGY-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.00
Rot. Bonds1

About 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile

5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile (PubChem CID 3336272) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile
PubChem CID3336272
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile
SMILESCc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1
InChIInChI=1S/C15H16N4/c1-11-3-5-12(6-4-11)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3
InChIKeyLAPCIVNYLSDPGY-UHFFFAOYSA-N
XLogP2.00
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
The IUPAC name of 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile (CID 3336272) is 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile.
What is the SMILES notation for 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
The canonical SMILES for 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile is Cc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
The InChIKey is LAPCIVNYLSDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-3-5-12(6-4-11)15-13(9-16)14(10-17)18-7-2-8-19(15)18/h3-6,13-15H,2,7-8H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile?
5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-6,7-dicarbonitrile is sourced from PubChem (CID 3336272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).