3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile

C21H24ClN5O — CID 133360096

IUPAC3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCN(C(=O)c3ccccc3Cl)CC2)c(C#N)c1CC
InChIInChI=1S/C21H24ClN5O/c1-3-15-17(14-23)20(25-24-19(15)4-2)26-10-7-11-27(13-12-26)21(28)16-8-5-6-9-18(16)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3
InChIKeyBAYXIHCHCYASLC-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.48
Rot. Bonds4

About 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile

3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133360096) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133360096
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCN(C(=O)c3ccccc3Cl)CC2)c(C#N)c1CC
InChIInChI=1S/C21H24ClN5O/c1-3-15-17(14-23)20(25-24-19(15)4-2)26-10-7-11-27(13-12-26)21(28)16-8-5-6-9-18(16)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3
InChIKeyBAYXIHCHCYASLC-UHFFFAOYSA-N
XLogP3.48
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360239
5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
CID 133373555
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133373131
5,6-diethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835
5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373943
3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360763
5,6-diethyl-3-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373187
3-[2-(2-chlorophenyl)morpholin-4-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133378940
3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133374204
3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
(2-chlorophenyl)-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 83282746
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile (CID 133360096) is 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CCCN(C(=O)c3ccccc3Cl)CC2)c(C#N)c1CC.
What is the InChIKey of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is BAYXIHCHCYASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-3-15-17(14-23)20(25-24-19(15)4-2)26-10-7-11-27(13-12-26)21(28)16-8-5-6-9-18(16)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3.
What are the key properties of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133360096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).