5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde

C9H12N2O2 — CID 82409142

IUPAC5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C1CCOCC1
InChIInChI=1S/C9H12N2O2/c12-6-8-5-10-11-9(8)7-1-3-13-4-2-7/h5-7H,1-4H2,(H,10,11)
InChIKeyUJFOSVBDVCHWQS-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.12
Rot. Bonds2

About 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde

5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 82409142) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID82409142
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C1CCOCC1
InChIInChI=1S/C9H12N2O2/c12-6-8-5-10-11-9(8)7-1-3-13-4-2-7/h5-7H,1-4H2,(H,10,11)
InChIKeyUJFOSVBDVCHWQS-UHFFFAOYSA-N
XLogP1.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde (CID 82409142) is 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1C1CCOCC1.
What is the InChIKey of 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is UJFOSVBDVCHWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-6-8-5-10-11-9(8)7-1-3-13-4-2-7/h5-7H,1-4H2,(H,10,11).
What are the key properties of 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde?
5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82409142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).