4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

C20H19N5 — CID 58378973

IUPAC4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CNCCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C20H19N5/c1-14-13-22-10-11-25(14)20-18-5-3-2-4-17(18)19(23-24-20)16-8-6-15(12-21)7-9-16/h2-9,14,22H,10-11,13H2,1H3/t14-/m0/s1
InChIKeyODQNMQCEPVLVOJ-AWEZNQCLSA-N
MW329.41 g/mol
LogP2.97
Rot. Bonds2

About 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile

4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (PubChem CID 58378973) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
PubChem CID58378973
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
SMILESC[C@H]1CNCCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C20H19N5/c1-14-13-22-10-11-25(14)20-18-5-3-2-4-17(18)19(23-24-20)16-8-6-15(12-21)7-9-16/h2-9,14,22H,10-11,13H2,1H3/t14-/m0/s1
InChIKeyODQNMQCEPVLVOJ-AWEZNQCLSA-N
XLogP2.97
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile (CID 58378973) is 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is C[C@H]1CNCCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
The InChIKey is ODQNMQCEPVLVOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N5/c1-14-13-22-10-11-25(14)20-18-5-3-2-4-17(18)19(23-24-20)16-8-6-15(12-21)7-9-16/h2-9,14,22H,10-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile?
4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile is sourced from PubChem (CID 58378973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).