2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide

C12H19N5O2 — CID 43543988

IUPAC2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide
SMILESCCn1cc(NC(=O)C(=O)N2CCCNCC2)cn1
InChIInChI=1S/C12H19N5O2/c1-2-17-9-10(8-14-17)15-11(18)12(19)16-6-3-4-13-5-7-16/h8-9,13H,2-7H2,1H3,(H,15,18)
InChIKeyYMGLQFSAPBRHOJ-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.34
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide (PubChem CID 43543988) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide
PubChem CID43543988
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide
SMILESCCn1cc(NC(=O)C(=O)N2CCCNCC2)cn1
InChIInChI=1S/C12H19N5O2/c1-2-17-9-10(8-14-17)15-11(18)12(19)16-6-3-4-13-5-7-16/h8-9,13H,2-7H2,1H3,(H,15,18)
InChIKeyYMGLQFSAPBRHOJ-UHFFFAOYSA-N
XLogP-0.34
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide (CID 43543988) is 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide is CCn1cc(NC(=O)C(=O)N2CCCNCC2)cn1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
The InChIKey is YMGLQFSAPBRHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-2-17-9-10(8-14-17)15-11(18)12(19)16-6-3-4-13-5-7-16/h8-9,13H,2-7H2,1H3,(H,15,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide has a molecular weight of 265.32 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(1-ethylpyrazol-4-yl)-2-oxoacetamide is sourced from PubChem (CID 43543988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).