2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde

C21H20N2O2 — CID 172993923

IUPAC2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
SMILESO=Cc1c(OCc2ccccc2)cccc1-c1cnn(C2CCC2)c1
InChIInChI=1S/C21H20N2O2/c24-14-20-19(17-12-22-23(13-17)18-8-4-9-18)10-5-11-21(20)25-15-16-6-2-1-3-7-16/h1-3,5-7,10-14,18H,4,8-9,15H2
InChIKeyIWVUHFJUUJYOIX-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.67
Rot. Bonds6

About 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde

2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde (PubChem CID 172993923) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
PubChem CID172993923
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
SMILESO=Cc1c(OCc2ccccc2)cccc1-c1cnn(C2CCC2)c1
InChIInChI=1S/C21H20N2O2/c24-14-20-19(17-12-22-23(13-17)18-8-4-9-18)10-5-11-21(20)25-15-16-6-2-1-3-7-16/h1-3,5-7,10-14,18H,4,8-9,15H2
InChIKeyIWVUHFJUUJYOIX-UHFFFAOYSA-N
XLogP4.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.67
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 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
The IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde (CID 172993923) is 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde is O=Cc1c(OCc2ccccc2)cccc1-c1cnn(C2CCC2)c1.
What is the InChIKey of 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
The InChIKey is IWVUHFJUUJYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-14-20-19(17-12-22-23(13-17)18-8-4-9-18)10-5-11-21(20)25-15-16-6-2-1-3-7-16/h1-3,5-7,10-14,18H,4,8-9,15H2.
What are the key properties of 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde?
2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde has a molecular weight of 332.40 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde is sourced from PubChem (CID 172993923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).