3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde

C17H17F3N2O3 — CID 172879828

IUPAC3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)F)c(-c2cnn(CC3CCOCC3)c2)c1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)25-16-2-1-13(11-23)7-15(16)14-8-21-22(10-14)9-12-3-5-24-6-4-12/h1-2,7-8,10-12H,3-6,9H2
InChIKeyRYGMGEFWIDZMBP-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.69
Rot. Bonds5

About 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde

3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde (PubChem CID 172879828) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde
PubChem CID172879828
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)F)c(-c2cnn(CC3CCOCC3)c2)c1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)25-16-2-1-13(11-23)7-15(16)14-8-21-22(10-14)9-12-3-5-24-6-4-12/h1-2,7-8,10-12H,3-6,9H2
InChIKeyRYGMGEFWIDZMBP-UHFFFAOYSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde (CID 172879828) is 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde is O=Cc1ccc(OC(F)(F)F)c(-c2cnn(CC3CCOCC3)c2)c1.
What is the InChIKey of 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is RYGMGEFWIDZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c18-17(19,20)25-16-2-1-13(11-23)7-15(16)14-8-21-22(10-14)9-12-3-5-24-6-4-12/h1-2,7-8,10-12H,3-6,9H2.
What are the key properties of 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde?
3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 354.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 172879828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).