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

C14H25N5O — CID 51104975

IUPAC3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one
SMILESCc1nn(C)c(N(C)C)c1CNC1CCCCNC1=O
InChIInChI=1S/C14H25N5O/c1-10-11(14(18(2)3)19(4)17-10)9-16-12-7-5-6-8-15-13(12)20/h12,16H,5-9H2,1-4H3,(H,15,20)
InChIKeyDRRCORWLSUBENU-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.55
Rot. Bonds4

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

3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one (PubChem CID 51104975) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one
PubChem CID51104975
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one
SMILESCc1nn(C)c(N(C)C)c1CNC1CCCCNC1=O
InChIInChI=1S/C14H25N5O/c1-10-11(14(18(2)3)19(4)17-10)9-16-12-7-5-6-8-15-13(12)20/h12,16H,5-9H2,1-4H3,(H,15,20)
InChIKeyDRRCORWLSUBENU-UHFFFAOYSA-N
XLogP0.55
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The IUPAC name of 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one (CID 51104975) is 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one is Cc1nn(C)c(N(C)C)c1CNC1CCCCNC1=O.
What is the InChIKey of 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The InChIKey is DRRCORWLSUBENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-10-11(14(18(2)3)19(4)17-10)9-16-12-7-5-6-8-15-13(12)20/h12,16H,5-9H2,1-4H3,(H,15,20).
What are the key properties of 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one has a molecular weight of 279.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]azepan-2-one is sourced from PubChem (CID 51104975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).