5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile

C17H27N5S — CID 99833925

IUPAC5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile
SMILESCc1nnc(SCCCN2CCN(C(C)C)CC2)c(C#N)c1C
InChIInChI=1S/C17H27N5S/c1-13(2)22-9-7-21(8-10-22)6-5-11-23-17-16(12-18)14(3)15(4)19-20-17/h13H,5-11H2,1-4H3
InChIKeyGUNQOWNGYYPNHG-UHFFFAOYSA-N
MW333.51 g/mol
LogP2.47
Rot. Bonds6

About 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile (PubChem CID 99833925) has the molecular formula C17H27N5S and a molecular weight of 333.51 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile
PubChem CID99833925
Molecular FormulaC17H27N5S
Molecular Weight333.51 g/mol
Exact Mass333.20
IUPAC Name5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile
SMILESCc1nnc(SCCCN2CCN(C(C)C)CC2)c(C#N)c1C
InChIInChI=1S/C17H27N5S/c1-13(2)22-9-7-21(8-10-22)6-5-11-23-17-16(12-18)14(3)15(4)19-20-17/h13H,5-11H2,1-4H3
InChIKeyGUNQOWNGYYPNHG-UHFFFAOYSA-N
XLogP2.47
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile (CID 99833925) is 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile is Cc1nnc(SCCCN2CCN(C(C)C)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile?
The InChIKey is GUNQOWNGYYPNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S/c1-13(2)22-9-7-21(8-10-22)6-5-11-23-17-16(12-18)14(3)15(4)19-20-17/h13H,5-11H2,1-4H3.
What are the key properties of 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile has a molecular weight of 333.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfanyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 99833925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).