(2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride

C9H13ClN2O3 — CID 86812226

IUPAC(2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1OCC[C@H]1Cn1cccn1
InChIInChI=1S/C9H12N2O3.ClH/c12-9(13)8-7(2-5-14-8)6-11-4-1-3-10-11;/h1,3-4,7-8H,2,5-6H2,(H,12,13);1H/t7-,8-;/m0./s1
InChIKeyCWPTWYDPYNNZEZ-WSZWBAFRSA-N
MW232.67 g/mol
LogP0.79
Rot. Bonds3

About (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride

(2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride (PubChem CID 86812226) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride
PubChem CID86812226
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name(2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1OCC[C@H]1Cn1cccn1
InChIInChI=1S/C9H12N2O3.ClH/c12-9(13)8-7(2-5-14-8)6-11-4-1-3-10-11;/h1,3-4,7-8H,2,5-6H2,(H,12,13);1H/t7-,8-;/m0./s1
InChIKeyCWPTWYDPYNNZEZ-WSZWBAFRSA-N
XLogP0.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride (CID 86812226) is (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1OCC[C@H]1Cn1cccn1.
What is the InChIKey of (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride?
The InChIKey is CWPTWYDPYNNZEZ-WSZWBAFRSA-N. The full InChI is InChI=1S/C9H12N2O3.ClH/c12-9(13)8-7(2-5-14-8)6-11-4-1-3-10-11;/h1,3-4,7-8H,2,5-6H2,(H,12,13);1H/t7-,8-;/m0./s1.
What are the key properties of (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride?
(2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride has a molecular weight of 232.67 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(pyrazol-1-ylmethyl)oxolane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 86812226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).