(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine

C9H15N3O — CID 122164050

IUPAC(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine
SMILESCc1nn(C)cc1[C@@H]1OCC[C@H]1N
InChIInChI=1S/C9H15N3O/c1-6-7(5-12(2)11-6)9-8(10)3-4-13-9/h5,8-9H,3-4,10H2,1-2H3/t8-,9+/m1/s1
InChIKeyXKGYOBXMGWJCJL-BDAKNGLRSA-N
MW181.24 g/mol
LogP0.52
Rot. Bonds1

About (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine

(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine (PubChem CID 122164050) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine
PubChem CID122164050
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine
SMILESCc1nn(C)cc1[C@@H]1OCC[C@H]1N
InChIInChI=1S/C9H15N3O/c1-6-7(5-12(2)11-6)9-8(10)3-4-13-9/h5,8-9H,3-4,10H2,1-2H3/t8-,9+/m1/s1
InChIKeyXKGYOBXMGWJCJL-BDAKNGLRSA-N
XLogP0.52
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine?
The IUPAC name of (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine (CID 122164050) is (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine?
The canonical SMILES for (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine is Cc1nn(C)cc1[C@@H]1OCC[C@H]1N.
What is the InChIKey of (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine?
The InChIKey is XKGYOBXMGWJCJL-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6-7(5-12(2)11-6)9-8(10)3-4-13-9/h5,8-9H,3-4,10H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine?
(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine has a molecular weight of 181.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-amine is sourced from PubChem (CID 122164050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).