2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride

C7H15Cl2N3O — CID 46737003

IUPAC2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride
SMILESCl.Cl.Cn1cc(CNCCO)cn1
InChIInChI=1S/C7H13N3O.2ClH/c1-10-6-7(5-9-10)4-8-2-3-11;;/h5-6,8,11H,2-4H2,1H3;2*1H
InChIKeyIYWMFXQVHOXHRR-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.35
Rot. Bonds4

About 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride

2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride (PubChem CID 46737003) has the molecular formula C7H15Cl2N3O and a molecular weight of 228.12 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride
PubChem CID46737003
Molecular FormulaC7H15Cl2N3O
Molecular Weight228.12 g/mol
Exact Mass227.06
IUPAC Name2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride
SMILESCl.Cl.Cn1cc(CNCCO)cn1
InChIInChI=1S/C7H13N3O.2ClH/c1-10-6-7(5-9-10)4-8-2-3-11;;/h5-6,8,11H,2-4H2,1H3;2*1H
InChIKeyIYWMFXQVHOXHRR-UHFFFAOYSA-N
XLogP0.35
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride (CID 46737003) is 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride is Cl.Cl.Cn1cc(CNCCO)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride?
The InChIKey is IYWMFXQVHOXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O.2ClH/c1-10-6-7(5-9-10)4-8-2-3-11;;/h5-6,8,11H,2-4H2,1H3;2*1H.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride?
2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride has a molecular weight of 228.12 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylamino]ethanol;dihydrochloride is sourced from PubChem (CID 46737003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).