4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde

C13H14N2O2 — CID 19618615

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
SMILESCc1cc(C)n(COc2ccc(C=O)cc2)n1
InChIInChI=1S/C13H14N2O2/c1-10-7-11(2)15(14-10)9-17-13-5-3-12(8-16)4-6-13/h3-8H,9H2,1-2H3
InChIKeyPIKNYDOYLMKVOJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.35
Rot. Bonds4

About 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde

4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde (PubChem CID 19618615) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
PubChem CID19618615
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
SMILESCc1cc(C)n(COc2ccc(C=O)cc2)n1
InChIInChI=1S/C13H14N2O2/c1-10-7-11(2)15(14-10)9-17-13-5-3-12(8-16)4-6-13/h3-8H,9H2,1-2H3
InChIKeyPIKNYDOYLMKVOJ-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.35
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 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde (CID 19618615) is 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde is Cc1cc(C)n(COc2ccc(C=O)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
The InChIKey is PIKNYDOYLMKVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-7-11(2)15(14-10)9-17-13-5-3-12(8-16)4-6-13/h3-8H,9H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde has a molecular weight of 230.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde is sourced from PubChem (CID 19618615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).