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

C18H24N4O — CID 154775293

IUPAC1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCNCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C18H24N4O/c23-17-9-5-2-6-11-22(17)12-10-19-13-16-14-20-21-18(16)15-7-3-1-4-8-15/h1,3-4,7-8,14,19H,2,5-6,9-13H2,(H,20,21)
InChIKeyKAVQZAXARBXYOV-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.57
Rot. Bonds6

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

1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one (PubChem CID 154775293) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
PubChem CID154775293
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCNCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C18H24N4O/c23-17-9-5-2-6-11-22(17)12-10-19-13-16-14-20-21-18(16)15-7-3-1-4-8-15/h1,3-4,7-8,14,19H,2,5-6,9-13H2,(H,20,21)
InChIKeyKAVQZAXARBXYOV-UHFFFAOYSA-N
XLogP2.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.57
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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Related Compounds

1-[(2S)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 94184899
2-(4-methylpiperidin-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 119126724
2-piperidin-1-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 61068727
1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one
CID 86808383
1-[3-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methylamino]propyl]pyrrolidin-2-one
CID 86808888
4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
CID 99796602
1-(2-chlorophenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60662974
N'-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine
CID 166195819
2-ethylsulfonyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 103643047
1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
CID 42169864
3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115711581
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274527

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one (CID 154775293) is 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one is O=C1CCCCCN1CCNCc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
The InChIKey is KAVQZAXARBXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c23-17-9-5-2-6-11-22(17)12-10-19-13-16-14-20-21-18(16)15-7-3-1-4-8-15/h1,3-4,7-8,14,19H,2,5-6,9-13H2,(H,20,21).
What are the key properties of 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one?
1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one has a molecular weight of 312.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one is sourced from PubChem (CID 154775293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).