(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride

C10H19Cl2N3O — CID 86811655

IUPAC(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride
SMILESCCn1cc([C@H]2OCCC[C@@H]2N)cn1.Cl.Cl
InChIInChI=1S/C10H17N3O.2ClH/c1-2-13-7-8(6-12-13)10-9(11)4-3-5-14-10;;/h6-7,9-10H,2-5,11H2,1H3;2*1H/t9-,10+;;/m0../s1
InChIKeyVUGQWHBQBAHEQL-JXGSBULDSA-N
MW268.19 g/mol
LogP1.93
Rot. Bonds2

About (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride

(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride (PubChem CID 86811655) has the molecular formula C10H19Cl2N3O and a molecular weight of 268.19 g/mol. Its IUPAC name is (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride
PubChem CID86811655
Molecular FormulaC10H19Cl2N3O
Molecular Weight268.19 g/mol
Exact Mass267.09
IUPAC Name(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride
SMILESCCn1cc([C@H]2OCCC[C@@H]2N)cn1.Cl.Cl
InChIInChI=1S/C10H17N3O.2ClH/c1-2-13-7-8(6-12-13)10-9(11)4-3-5-14-10;;/h6-7,9-10H,2-5,11H2,1H3;2*1H/t9-,10+;;/m0../s1
InChIKeyVUGQWHBQBAHEQL-JXGSBULDSA-N
XLogP1.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride?
The IUPAC name of (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride (CID 86811655) is (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride?
The canonical SMILES for (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride is CCn1cc([C@H]2OCCC[C@@H]2N)cn1.Cl.Cl.
What is the InChIKey of (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride?
The InChIKey is VUGQWHBQBAHEQL-JXGSBULDSA-N. The full InChI is InChI=1S/C10H17N3O.2ClH/c1-2-13-7-8(6-12-13)10-9(11)4-3-5-14-10;;/h6-7,9-10H,2-5,11H2,1H3;2*1H/t9-,10+;;/m0../s1.
What are the key properties of (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride?
(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride has a molecular weight of 268.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-amine;dihydrochloride is sourced from PubChem (CID 86811655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).