5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde

C12H12N2O2 — CID 107354790

IUPAC5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde
SMILESCOC(c1ccccc1)c1[nH]ncc1C=O
InChIInChI=1S/C12H12N2O2/c1-16-12(9-5-3-2-4-6-9)11-10(8-15)7-13-14-11/h2-8,12H,1H3,(H,13,14)
InChIKeyFGMZAAYIEXUYSB-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.96
Rot. Bonds4

About 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde

5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 107354790) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde
PubChem CID107354790
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde
SMILESCOC(c1ccccc1)c1[nH]ncc1C=O
InChIInChI=1S/C12H12N2O2/c1-16-12(9-5-3-2-4-6-9)11-10(8-15)7-13-14-11/h2-8,12H,1H3,(H,13,14)
InChIKeyFGMZAAYIEXUYSB-UHFFFAOYSA-N
XLogP1.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.96
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-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde (CID 107354790) is 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde is COC(c1ccccc1)c1[nH]ncc1C=O.
What is the InChIKey of 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is FGMZAAYIEXUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(9-5-3-2-4-6-9)11-10(8-15)7-13-14-11/h2-8,12H,1H3,(H,13,14).
What are the key properties of 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde?
5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methoxy(phenyl)methyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 107354790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).