2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C12H20N4O2 — CID 107403471

IUPAC2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)Cn2ccc(N)n2)CC1
InChIInChI=1S/C12H20N4O2/c1-12(18)4-2-6-15(8-5-12)11(17)9-16-7-3-10(13)14-16/h3,7,18H,2,4-6,8-9H2,1H3,(H2,13,14)
InChIKeyTWUNILKFPHMOSN-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.23
Rot. Bonds2

About 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107403471) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107403471
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)Cn2ccc(N)n2)CC1
InChIInChI=1S/C12H20N4O2/c1-12(18)4-2-6-15(8-5-12)11(17)9-16-7-3-10(13)14-16/h3,7,18H,2,4-6,8-9H2,1H3,(H2,13,14)
InChIKeyTWUNILKFPHMOSN-UHFFFAOYSA-N
XLogP0.23
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(3-aminopyrazol-1-yl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone
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2-(4-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
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1-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyrazol-1-ylethanone
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1-(azetidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
CID 91463068
2-[4-[2-(3-aminopyrazol-1-yl)acetyl]piperazin-1-yl]-N-ethylacetamide
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N-[1-[2-(3-aminopyrazol-1-yl)acetyl]piperidin-4-yl]butanamide
CID 62112396
1-[2-(3-aminopyrazol-1-yl)acetyl]-N-methylpiperidine-3-carboxamide
CID 103194086
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107403471) is 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(C(=O)Cn2ccc(N)n2)CC1.
What is the InChIKey of 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is TWUNILKFPHMOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(18)4-2-6-15(8-5-12)11(17)9-16-7-3-10(13)14-16/h3,7,18H,2,4-6,8-9H2,1H3,(H2,13,14).
What are the key properties of 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 252.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrazol-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107403471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).