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

C11H17N5O2 — CID 54982091

IUPAC2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide
SMILESO=C(NCc1cn[nH]c1)C(=O)N1CCCNCC1
InChIInChI=1S/C11H17N5O2/c17-10(13-6-9-7-14-15-8-9)11(18)16-4-1-2-12-3-5-16/h7-8,12H,1-6H2,(H,13,17)(H,14,15)
InChIKeyFXKKVUXABTUECH-UHFFFAOYSA-N
MW251.29 g/mol
LogP-1.15
Rot. Bonds2

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

2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide (PubChem CID 54982091) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide
PubChem CID54982091
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide
SMILESO=C(NCc1cn[nH]c1)C(=O)N1CCCNCC1
InChIInChI=1S/C11H17N5O2/c17-10(13-6-9-7-14-15-8-9)11(18)16-4-1-2-12-3-5-16/h7-8,12H,1-6H2,(H,13,17)(H,14,15)
InChIKeyFXKKVUXABTUECH-UHFFFAOYSA-N
XLogP-1.15
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((1H-pyrazol-4-yl)methyl)acetamide
CID 60756752
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 54876993
N-(1H-pyrazol-4-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78960488
N-methyl-N-(1H-pyrazol-4-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78963008
2-amino-3,3,3-trifluoro-2-methyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 79805078
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 79810800
N-(1H-pyrazol-4-ylmethyl)propanamide
CID 60755521
N-methyl-N-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 64081194
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 43533005
2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-yl)acetamide
CID 43540331
1,4-diazepan-1-yl(1H-pyrazol-4-yl)methanone
CID 43565572
(4-methyl-1,4-diazepan-1-yl)-(1H-pyrazol-4-yl)methanone
CID 43582017

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide (CID 54982091) is 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide is O=C(NCc1cn[nH]c1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide?
The InChIKey is FXKKVUXABTUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c17-10(13-6-9-7-14-15-8-9)11(18)16-4-1-2-12-3-5-16/h7-8,12H,1-6H2,(H,13,17)(H,14,15).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide?
2-(1,4-diazepan-1-yl)-2-oxo-N-(1H-pyrazol-4-ylmethyl)acetamide has a molecular weight of 251.29 g/mol, XLogP of -1.15, 2 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-ylmethyl)acetamide is sourced from PubChem (CID 54982091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).