1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine

C13H15ClN4 — CID 174635973

IUPAC1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine
SMILESC[C@H]1CNCCN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H15ClN4/c1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13/h2-5,9,15H,6-8H2,1H3/t9-/m0/s1
InChIKeyJYZPMCHCGUIYBB-VIFPVBQESA-N
MW262.74 g/mol
LogP2.08
Rot. Bonds1

About 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine

1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine (PubChem CID 174635973) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine
PubChem CID174635973
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine
SMILESC[C@H]1CNCCN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H15ClN4/c1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13/h2-5,9,15H,6-8H2,1H3/t9-/m0/s1
InChIKeyJYZPMCHCGUIYBB-VIFPVBQESA-N
XLogP2.08
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine?
The IUPAC name of 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine (CID 174635973) is 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine.
What is the SMILES notation for 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine?
The canonical SMILES for 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine is C[C@H]1CNCCN1c1nnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine?
The InChIKey is JYZPMCHCGUIYBB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClN4/c1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13/h2-5,9,15H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine?
1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine has a molecular weight of 262.74 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2S)-2-methylpiperazin-1-yl]phthalazine is sourced from PubChem (CID 174635973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).