1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

C15H24N4O3 — CID 70713395

IUPAC1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cn2nc(C)c(C)c2C)CC(O)C1
InChIInChI=1S/C15H24N4O3/c1-10-11(2)16-19(12(10)3)9-15(22)18-6-5-17(13(4)20)7-14(21)8-18/h14,21H,5-9H2,1-4H3
InChIKeyKMDNDZFSFUMTGM-UHFFFAOYSA-N
MW308.38 g/mol
LogP-0.14
Rot. Bonds2

About 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (PubChem CID 70713395) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
PubChem CID70713395
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cn2nc(C)c(C)c2C)CC(O)C1
InChIInChI=1S/C15H24N4O3/c1-10-11(2)16-19(12(10)3)9-15(22)18-6-5-17(13(4)20)7-14(21)8-18/h14,21H,5-9H2,1-4H3
InChIKeyKMDNDZFSFUMTGM-UHFFFAOYSA-N
XLogP-0.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (CID 70713395) is 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone is CC(=O)N1CCN(C(=O)Cn2nc(C)c(C)c2C)CC(O)C1.
What is the InChIKey of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The InChIKey is KMDNDZFSFUMTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10-11(2)16-19(12(10)3)9-15(22)18-6-5-17(13(4)20)7-14(21)8-18/h14,21H,5-9H2,1-4H3.
What are the key properties of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone has a molecular weight of 308.38 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4,5-trimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 70713395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).