[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine

C12H22N4 — CID 95933677

IUPAC[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine
SMILESCC[C@@H]1[C@@H](CN)CCCCN1c1ccn[nH]1
InChIInChI=1S/C12H22N4/c1-2-11-10(9-13)5-3-4-8-16(11)12-6-7-14-15-12/h6-7,10-11H,2-5,8-9,13H2,1H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyURFPFOJSTNQTFF-GHMZBOCLSA-N
MW222.34 g/mol
LogP1.75
Rot. Bonds3

About [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine

[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine (PubChem CID 95933677) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine
PubChem CID95933677
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine
SMILESCC[C@@H]1[C@@H](CN)CCCCN1c1ccn[nH]1
InChIInChI=1S/C12H22N4/c1-2-11-10(9-13)5-3-4-8-16(11)12-6-7-14-15-12/h6-7,10-11H,2-5,8-9,13H2,1H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyURFPFOJSTNQTFF-GHMZBOCLSA-N
XLogP1.75
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine?
The IUPAC name of [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine (CID 95933677) is [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine.
What is the SMILES notation for [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine?
The canonical SMILES for [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine is CC[C@@H]1[C@@H](CN)CCCCN1c1ccn[nH]1.
What is the InChIKey of [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine?
The InChIKey is URFPFOJSTNQTFF-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-11-10(9-13)5-3-4-8-16(11)12-6-7-14-15-12/h6-7,10-11H,2-5,8-9,13H2,1H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine?
[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine has a molecular weight of 222.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine is sourced from PubChem (CID 95933677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).