4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde

C12H12N2O2 — CID 795473

IUPAC4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cccn1
InChIInChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3
InChIKeyKLYOPVOHCSPLEG-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.75
Rot. Bonds4

About 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde

4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde (PubChem CID 795473) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde
PubChem CID795473
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cccn1
InChIInChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3
InChIKeyKLYOPVOHCSPLEG-UHFFFAOYSA-N
XLogP1.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.75
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-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde?
The IUPAC name of 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde (CID 795473) is 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde is COc1ccc(C=O)cc1Cn1cccn1.
What is the InChIKey of 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde?
The InChIKey is KLYOPVOHCSPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3.
What are the key properties of 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde?
4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 795473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).