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

C13H22N4O — CID 110834074

IUPAC1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCCNCC1
InChIInChI=1S/C13H22N4O/c1-10-12(11(2)16(3)15-10)9-13(18)17-7-4-5-14-6-8-17/h14H,4-9H2,1-3H3
InChIKeyLFTSNJUPNVULDK-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.40
Rot. Bonds2

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

1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 110834074) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID110834074
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCCNCC1
InChIInChI=1S/C13H22N4O/c1-10-12(11(2)16(3)15-10)9-13(18)17-7-4-5-14-6-8-17/h14H,4-9H2,1-3H3
InChIKeyLFTSNJUPNVULDK-UHFFFAOYSA-N
XLogP0.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 110834074) is 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is LFTSNJUPNVULDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-12(11(2)16(3)15-10)9-13(18)17-7-4-5-14-6-8-17/h14H,4-9H2,1-3H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 250.35 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 110834074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).