6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile

C25H22N6 — CID 25066518

IUPAC6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2
InChIKeyJPZXODFKBNJWRN-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.81
Rot. Bonds4

About 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 25066518) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID25066518
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2
InChIKeyJPZXODFKBNJWRN-UHFFFAOYSA-N
XLogP3.81
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 25066518) is 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JPZXODFKBNJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2.
What are the key properties of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 25066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).