[4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C26H24N4O — CID 46891104

IUPAC[4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccccc1-c1nnc(N2CCN(C(=O)c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C26H24N4O/c1-19-9-5-6-12-21(19)24-22-13-7-8-14-23(22)25(28-27-24)29-15-17-30(18-16-29)26(31)20-10-3-2-4-11-20/h2-14H,15-18H2,1H3
InChIKeyWZEDNZDFRJGPBX-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.57
Rot. Bonds3

About [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46891104) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46891104
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name[4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccccc1-c1nnc(N2CCN(C(=O)c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C26H24N4O/c1-19-9-5-6-12-21(19)24-22-13-7-8-14-23(22)25(28-27-24)29-15-17-30(18-16-29)26(31)20-10-3-2-4-11-20/h2-14H,15-18H2,1H3
InChIKeyWZEDNZDFRJGPBX-UHFFFAOYSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46891104) is [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is Cc1ccccc1-c1nnc(N2CCN(C(=O)c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is WZEDNZDFRJGPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-19-9-5-6-12-21(19)24-22-13-7-8-14-23(22)25(28-27-24)29-15-17-30(18-16-29)26(31)20-10-3-2-4-11-20/h2-14H,15-18H2,1H3.
What are the key properties of [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 408.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).