5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile

C16H19N5S — CID 31536817

IUPAC5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(Cc3ccsc3)CC2)c(C#N)c1C
InChIInChI=1S/C16H19N5S/c1-12-13(2)18-19-16(15(12)9-17)21-6-4-20(5-7-21)10-14-3-8-22-11-14/h3,8,11H,4-7,10H2,1-2H3
InChIKeyPFOPOOLJSOBROU-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.35
Rot. Bonds3

About 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 31536817) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID31536817
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(Cc3ccsc3)CC2)c(C#N)c1C
InChIInChI=1S/C16H19N5S/c1-12-13(2)18-19-16(15(12)9-17)21-6-4-20(5-7-21)10-14-3-8-22-11-14/h3,8,11H,4-7,10H2,1-2H3
InChIKeyPFOPOOLJSOBROU-UHFFFAOYSA-N
XLogP2.35
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile (CID 31536817) is 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCN(Cc3ccsc3)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is PFOPOOLJSOBROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-12-13(2)18-19-16(15(12)9-17)21-6-4-20(5-7-21)10-14-3-8-22-11-14/h3,8,11H,4-7,10H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 313.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 31536817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).