3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one

C15H19N5OS — CID 17451982

IUPAC3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one
SMILESCc1cc(C)n(-c2ccc(SC3CCCCNC3=O)nn2)n1
InChIInChI=1S/C15H19N5OS/c1-10-9-11(2)20(19-10)13-6-7-14(18-17-13)22-12-5-3-4-8-16-15(12)21/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,21)
InChIKeyQWXZILRKYRIKPM-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.04
Rot. Bonds3

About 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one

3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one (PubChem CID 17451982) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one
PubChem CID17451982
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one
SMILESCc1cc(C)n(-c2ccc(SC3CCCCNC3=O)nn2)n1
InChIInChI=1S/C15H19N5OS/c1-10-9-11(2)20(19-10)13-6-7-14(18-17-13)22-12-5-3-4-8-16-15(12)21/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,21)
InChIKeyQWXZILRKYRIKPM-UHFFFAOYSA-N
XLogP2.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one?
The IUPAC name of 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one (CID 17451982) is 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one.
What is the SMILES notation for 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one?
The canonical SMILES for 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one is Cc1cc(C)n(-c2ccc(SC3CCCCNC3=O)nn2)n1.
What is the InChIKey of 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one?
The InChIKey is QWXZILRKYRIKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-10-9-11(2)20(19-10)13-6-7-14(18-17-13)22-12-5-3-4-8-16-15(12)21/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,21).
What are the key properties of 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one?
3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one has a molecular weight of 317.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one is sourced from PubChem (CID 17451982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).