3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

C21H24ClN5O — CID 133360239

IUPAC3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c(C#N)c1CC
InChIInChI=1S/C21H24ClN5O/c1-3-16-17(14-23)21(25-24-19(16)4-2)27-11-9-26(10-12-27)20(28)13-15-7-5-6-8-18(15)22/h5-8H,3-4,9-13H2,1-2H3
InChIKeyFGAGGNARXGSDHC-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133360239) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133360239
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c(C#N)c1CC
InChIInChI=1S/C21H24ClN5O/c1-3-16-17(14-23)21(25-24-19(16)4-2)27-11-9-26(10-12-27)20(28)13-15-7-5-6-8-18(15)22/h5-8H,3-4,9-13H2,1-2H3
InChIKeyFGAGGNARXGSDHC-UHFFFAOYSA-N
XLogP3.02
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360096
5,6-diethyl-3-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373187
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458
3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
N-[1-(4-cyano-5,6-diethylpyridazin-3-yl)piperidin-4-yl]-2-fluorobenzamide
CID 133373932
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
5,6-diethyl-3-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133378935
4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
CID 52820250
2-(2-chlorophenyl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345835
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60693018
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (CID 133360239) is 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c(C#N)c1CC.
What is the InChIKey of 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is FGAGGNARXGSDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-3-16-17(14-23)21(25-24-19(16)4-2)27-11-9-26(10-12-27)20(28)13-15-7-5-6-8-18(15)22/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133360239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).