1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane

C12H22N4 — CID 107464575

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane
SMILESCCc1nn(C)cc1N1CCCNCCC1
InChIInChI=1S/C12H22N4/c1-3-11-12(10-15(2)14-11)16-8-4-6-13-7-5-9-16/h10,13H,3-9H2,1-2H3
InChIKeyRRCZTKWSDQHMIK-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.17
Rot. Bonds2

About 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane

1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane (PubChem CID 107464575) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane
PubChem CID107464575
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane
SMILESCCc1nn(C)cc1N1CCCNCCC1
InChIInChI=1S/C12H22N4/c1-3-11-12(10-15(2)14-11)16-8-4-6-13-7-5-9-16/h10,13H,3-9H2,1-2H3
InChIKeyRRCZTKWSDQHMIK-UHFFFAOYSA-N
XLogP1.17
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-1-methylpyrazol-4-yl)piperidin-4-one
CID 107463326
1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane
CID 114263191
[1-(3-ethyl-1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 107464849
1-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-3-phenylpiperazine
CID 107464911
2-(1,4-diazepan-1-yl)-N-(3-ethyl-1-methylpyrazol-4-yl)acetamide
CID 107463051
1-(3-ethyl-1-methylpyrazol-4-yl)-N,3-dimethylpiperidin-4-amine
CID 107463346
3-ethyl-1-methyl-N-(piperidin-3-ylmethyl)pyrazol-4-amine
CID 107462376
1-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-N-propylpiperidin-4-amine
CID 107463331
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624449
3-bromo-1-(3-ethyl-1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 107464837
1-(3-ethyl-1-methylpyrazol-4-yl)-2,4-dimethyl-6-oxopiperidine-3-carboxylic acid
CID 107464738
(3S)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpiperazine
CID 103918004

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane (CID 107464575) is 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane is CCc1nn(C)cc1N1CCCNCCC1.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane?
The InChIKey is RRCZTKWSDQHMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-11-12(10-15(2)14-11)16-8-4-6-13-7-5-9-16/h10,13H,3-9H2,1-2H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane?
1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane has a molecular weight of 222.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane is sourced from PubChem (CID 107464575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).