3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one

C14H24N4O2 — CID 47614961

IUPAC3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
SMILESCc1nn(CCO)c(C)c1CNC1CCCCNC1=O
InChIInChI=1S/C14H24N4O2/c1-10-12(11(2)18(17-10)7-8-19)9-16-13-5-3-4-6-15-14(13)20/h13,16,19H,3-9H2,1-2H3,(H,15,20)
InChIKeyQTVHQEFVNQEXFZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.25
Rot. Bonds5

About 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one

3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one (PubChem CID 47614961) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
PubChem CID47614961
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
SMILESCc1nn(CCO)c(C)c1CNC1CCCCNC1=O
InChIInChI=1S/C14H24N4O2/c1-10-12(11(2)18(17-10)7-8-19)9-16-13-5-3-4-6-15-14(13)20/h13,16,19H,3-9H2,1-2H3,(H,15,20)
InChIKeyQTVHQEFVNQEXFZ-UHFFFAOYSA-N
XLogP0.25
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(2-oxoazepan-3-yl)acetamide
CID 45818825
1-Cyclohexyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]piperazin-2-one
CID 56703940
3-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
CID 56716326
N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide
CID 91908908
N-(1-methoxypropan-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43044813
N-(2-oxo-3-piperidinyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 47478485
N-tert-butyl-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]acetamide
CID 47613485
N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide
CID 70781453
N~1~-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N~2~-methyl-L-alaninamide
CID 91838299
N~1~-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide
CID 118774020
(2S)-2-[2-hydroxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124754599
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 109895525

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The IUPAC name of 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one (CID 47614961) is 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one is Cc1nn(CCO)c(C)c1CNC1CCCCNC1=O.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The InChIKey is QTVHQEFVNQEXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10-12(11(2)18(17-10)7-8-19)9-16-13-5-3-4-6-15-14(13)20/h13,16,19H,3-9H2,1-2H3,(H,15,20).
What are the key properties of 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one has a molecular weight of 280.37 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one is sourced from PubChem (CID 47614961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).