1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one

C13H22N4O — CID 56817425

IUPAC1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESCc1[nH]ncc1CNCCN1CCCCCC1=O
InChIInChI=1S/C13H22N4O/c1-11-12(10-15-16-11)9-14-6-8-17-7-4-2-3-5-13(17)18/h10,14H,2-9H2,1H3,(H,15,16)
InChIKeyJYVJKEFIZHQVHE-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.21
Rot. Bonds5

About 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one

1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one (PubChem CID 56817425) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
PubChem CID56817425
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESCc1[nH]ncc1CNCCN1CCCCCC1=O
InChIInChI=1S/C13H22N4O/c1-11-12(10-15-16-11)9-14-6-8-17-7-4-2-3-5-13(17)18/h10,14H,2-9H2,1H3,(H,15,16)
InChIKeyJYVJKEFIZHQVHE-UHFFFAOYSA-N
XLogP1.21
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one (CID 56817425) is 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one is Cc1[nH]ncc1CNCCN1CCCCCC1=O.
What is the InChIKey of 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
The InChIKey is JYVJKEFIZHQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11-12(10-15-16-11)9-14-6-8-17-7-4-2-3-5-13(17)18/h10,14H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one is sourced from PubChem (CID 56817425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).