1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine

C12H22N4 — CID 65073278

IUPAC1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine
SMILESCCN1CCCC(NCc2cn[nH]c2)CC1
InChIInChI=1S/C12H22N4/c1-2-16-6-3-4-12(5-7-16)13-8-11-9-14-15-10-11/h9-10,12-13H,2-8H2,1H3,(H,14,15)
InChIKeyKUQBGIPJOSXKMK-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.37
Rot. Bonds4

About 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine

1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine (PubChem CID 65073278) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine
PubChem CID65073278
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine
SMILESCCN1CCCC(NCc2cn[nH]c2)CC1
InChIInChI=1S/C12H22N4/c1-2-16-6-3-4-12(5-7-16)13-8-11-9-14-15-10-11/h9-10,12-13H,2-8H2,1H3,(H,14,15)
InChIKeyKUQBGIPJOSXKMK-UHFFFAOYSA-N
XLogP1.37
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine (CID 65073278) is 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine is CCN1CCCC(NCc2cn[nH]c2)CC1.
What is the InChIKey of 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine?
The InChIKey is KUQBGIPJOSXKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-16-6-3-4-12(5-7-16)13-8-11-9-14-15-10-11/h9-10,12-13H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine?
1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine has a molecular weight of 222.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine is sourced from PubChem (CID 65073278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).