2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide

C10H15N5O2 — CID 43540331

IUPAC2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide
SMILESO=C(Nc1cn[nH]c1)C(=O)N1CCCNCC1
InChIInChI=1S/C10H15N5O2/c16-9(14-8-6-12-13-7-8)10(17)15-4-1-2-11-3-5-15/h6-7,11H,1-5H2,(H,12,13)(H,14,16)
InChIKeyOVLGAXOHRGAGSI-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.83
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide

2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide (PubChem CID 43540331) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide
PubChem CID43540331
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide
SMILESO=C(Nc1cn[nH]c1)C(=O)N1CCCNCC1
InChIInChI=1S/C10H15N5O2/c16-9(14-8-6-12-13-7-8)10(17)15-4-1-2-11-3-5-15/h6-7,11H,1-5H2,(H,12,13)(H,14,16)
InChIKeyOVLGAXOHRGAGSI-UHFFFAOYSA-N
XLogP-0.83
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-oxo-N-(1H-pyrazol-4-yl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide (CID 43540331) is 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide is O=C(Nc1cn[nH]c1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide?
The InChIKey is OVLGAXOHRGAGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c16-9(14-8-6-12-13-7-8)10(17)15-4-1-2-11-3-5-15/h6-7,11H,1-5H2,(H,12,13)(H,14,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide?
2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide has a molecular weight of 237.26 g/mol, XLogP of -0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 43540331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).