5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile

C18H20N6O3S — CID 133373943

IUPAC5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(C#N)c1CC
InChIInChI=1S/C18H20N6O3S/c1-3-12-13(11-19)17(21-20-14(12)4-2)22-7-9-23(10-8-22)18(25)15-5-6-16(28-15)24(26)27/h5-6H,3-4,7-10H2,1-2H3
InChIKeyQCYPDWBLHFHQPG-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.41
Rot. Bonds5

About 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile

5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 133373943) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID133373943
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(C#N)c1CC
InChIInChI=1S/C18H20N6O3S/c1-3-12-13(11-19)17(21-20-14(12)4-2)22-7-9-23(10-8-22)18(25)15-5-6-16(28-15)24(26)27/h5-6H,3-4,7-10H2,1-2H3
InChIKeyQCYPDWBLHFHQPG-UHFFFAOYSA-N
XLogP2.41
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835
5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
CID 133373555
4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133456127
3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133282774
3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133374204
5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile
CID 80510236
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798
2-[4-(4-cyano-5,6-diethylpyridazin-3-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133373077
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile (CID 133373943) is 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile is CCc1nnc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is QCYPDWBLHFHQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-12-13(11-19)17(21-20-14(12)4-2)22-7-9-23(10-8-22)18(25)15-5-6-16(28-15)24(26)27/h5-6H,3-4,7-10H2,1-2H3.
What are the key properties of 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile?
5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 400.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 133373943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).