(2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde

C9H12N2O2 — CID 122164200

IUPAC(2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
SMILESCn1cc([C@@H]2OCC[C@H]2C=O)cn1
InChIInChI=1S/C9H12N2O2/c1-11-5-8(4-10-11)9-7(6-12)2-3-13-9/h4-7,9H,2-3H2,1H3/t7-,9+/m0/s1
InChIKeyRUTFIYQYMWCDQV-IONNQARKSA-N
MW180.21 g/mol
LogP0.70
Rot. Bonds2

About (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde

(2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde (PubChem CID 122164200) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
PubChem CID122164200
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
SMILESCn1cc([C@@H]2OCC[C@H]2C=O)cn1
InChIInChI=1S/C9H12N2O2/c1-11-5-8(4-10-11)9-7(6-12)2-3-13-9/h4-7,9H,2-3H2,1H3/t7-,9+/m0/s1
InChIKeyRUTFIYQYMWCDQV-IONNQARKSA-N
XLogP0.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
The IUPAC name of (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde (CID 122164200) is (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde.
What is the SMILES notation for (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
The canonical SMILES for (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde is Cn1cc([C@@H]2OCC[C@H]2C=O)cn1.
What is the InChIKey of (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
The InChIKey is RUTFIYQYMWCDQV-IONNQARKSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-5-8(4-10-11)9-7(6-12)2-3-13-9/h4-7,9H,2-3H2,1H3/t7-,9+/m0/s1.
What are the key properties of (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
(2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde is sourced from PubChem (CID 122164200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).