4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile

C21H18ClN5O — CID 76610688

IUPAC4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccc(C#N)cc12
InChIInChI=1S/C21H18ClN5O/c1-14-13-26(21(28)16-5-3-2-4-6-16)9-10-27(14)20-18-11-15(12-23)7-8-17(18)19(22)24-25-20/h2-8,11,14H,9-10,13H2,1H3
InChIKeyXCPJRKPSSMKNMC-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.51
Rot. Bonds2

About 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile

4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile (PubChem CID 76610688) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile.

Molecular Properties

Compound Name4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile
PubChem CID76610688
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile
SMILESCC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccc(C#N)cc12
InChIInChI=1S/C21H18ClN5O/c1-14-13-26(21(28)16-5-3-2-4-6-16)9-10-27(14)20-18-11-15(12-23)7-8-17(18)19(22)24-25-20/h2-8,11,14H,9-10,13H2,1H3
InChIKeyXCPJRKPSSMKNMC-UHFFFAOYSA-N
XLogP3.51
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile?
The IUPAC name of 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile (CID 76610688) is 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile.
What is the SMILES notation for 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile?
The canonical SMILES for 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile is CC1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccc(C#N)cc12.
What is the InChIKey of 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile?
The InChIKey is XCPJRKPSSMKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-14-13-26(21(28)16-5-3-2-4-6-16)9-10-27(14)20-18-11-15(12-23)7-8-17(18)19(22)24-25-20/h2-8,11,14H,9-10,13H2,1H3.
What are the key properties of 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile?
4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile has a molecular weight of 391.86 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoyl-2-methylpiperazin-1-yl)-1-chlorophthalazine-6-carbonitrile is sourced from PubChem (CID 76610688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).