5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine

C12H22N4 — CID 117217892

IUPAC5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine
SMILESCCn1ncc(N)c1CN1CCCCCC1
InChIInChI=1S/C12H22N4/c1-2-16-12(11(13)9-14-16)10-15-7-5-3-4-6-8-15/h9H,2-8,10,13H2,1H3
InChIKeyVGWAQHWUMKUUEK-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.86
Rot. Bonds3

About 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine

5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine (PubChem CID 117217892) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine
PubChem CID117217892
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine
SMILESCCn1ncc(N)c1CN1CCCCCC1
InChIInChI=1S/C12H22N4/c1-2-16-12(11(13)9-14-16)10-15-7-5-3-4-6-8-15/h9H,2-8,10,13H2,1H3
InChIKeyVGWAQHWUMKUUEK-UHFFFAOYSA-N
XLogP1.86
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine?
The IUPAC name of 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine (CID 117217892) is 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine?
The canonical SMILES for 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine is CCn1ncc(N)c1CN1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine?
The InChIKey is VGWAQHWUMKUUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-16-12(11(13)9-14-16)10-15-7-5-3-4-6-8-15/h9H,2-8,10,13H2,1H3.
What are the key properties of 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine?
5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine has a molecular weight of 222.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine is sourced from PubChem (CID 117217892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).