(1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine

C12H21N3O — CID 164639699

IUPAC(1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine
SMILESCCOCCN[C@@H](C)c1cc2n(n1)CCC2
InChIInChI=1S/C12H21N3O/c1-3-16-8-6-13-10(2)12-9-11-5-4-7-15(11)14-12/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyMKHSOIZRWLGIEN-JTQLQIEISA-N
MW223.32 g/mol
LogP1.52
Rot. Bonds6

About (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine

(1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine (PubChem CID 164639699) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine
PubChem CID164639699
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine
SMILESCCOCCN[C@@H](C)c1cc2n(n1)CCC2
InChIInChI=1S/C12H21N3O/c1-3-16-8-6-13-10(2)12-9-11-5-4-7-15(11)14-12/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyMKHSOIZRWLGIEN-JTQLQIEISA-N
XLogP1.52
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine?
The IUPAC name of (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine (CID 164639699) is (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine.
What is the SMILES notation for (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine?
The canonical SMILES for (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine is CCOCCN[C@@H](C)c1cc2n(n1)CCC2.
What is the InChIKey of (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine?
The InChIKey is MKHSOIZRWLGIEN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-16-8-6-13-10(2)12-9-11-5-4-7-15(11)14-12/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine?
(1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine has a molecular weight of 223.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-N-(2-ethoxyethyl)ethanamine is sourced from PubChem (CID 164639699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).