3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one

C12H20N4O — CID 79578454

IUPAC3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
SMILESCc1c(CNC2CCCCNC2=O)cnn1C
InChIInChI=1S/C12H20N4O/c1-9-10(8-15-16(9)2)7-14-11-5-3-4-6-13-12(11)17/h8,11,14H,3-7H2,1-2H3,(H,13,17)
InChIKeyJMAKMAOCGJPLET-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.49
Rot. Bonds3

About 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one

3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one (PubChem CID 79578454) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
PubChem CID79578454
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
SMILESCc1c(CNC2CCCCNC2=O)cnn1C
InChIInChI=1S/C12H20N4O/c1-9-10(8-15-16(9)2)7-14-11-5-3-4-6-13-12(11)17/h8,11,14H,3-7H2,1-2H3,(H,13,17)
InChIKeyJMAKMAOCGJPLET-UHFFFAOYSA-N
XLogP0.49
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one (CID 79578454) is 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one is Cc1c(CNC2CCCCNC2=O)cnn1C.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one?
The InChIKey is JMAKMAOCGJPLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9-10(8-15-16(9)2)7-14-11-5-3-4-6-13-12(11)17/h8,11,14H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one?
3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one has a molecular weight of 236.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 79578454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).