2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde

C19H16F3N3O3 — CID 71621913

IUPAC2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCc1cccnc1-c1ccnn1CCC(F)(F)F
InChIInChI=1S/C19H16F3N3O3/c20-19(21,22)7-10-25-15(6-9-24-25)18-13(3-2-8-23-18)12-28-17-5-1-4-16(27)14(17)11-26/h1-6,8-9,11,27H,7,10,12H2
InChIKeyVPPVYRNEOIHMAM-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.99
Rot. Bonds7

About 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde

2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 71621913) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde
PubChem CID71621913
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCc1cccnc1-c1ccnn1CCC(F)(F)F
InChIInChI=1S/C19H16F3N3O3/c20-19(21,22)7-10-25-15(6-9-24-25)18-13(3-2-8-23-18)12-28-17-5-1-4-16(27)14(17)11-26/h1-6,8-9,11,27H,7,10,12H2
InChIKeyVPPVYRNEOIHMAM-UHFFFAOYSA-N
XLogP3.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde (CID 71621913) is 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde is O=Cc1c(O)cccc1OCc1cccnc1-c1ccnn1CCC(F)(F)F.
What is the InChIKey of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is VPPVYRNEOIHMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c20-19(21,22)7-10-25-15(6-9-24-25)18-13(3-2-8-23-18)12-28-17-5-1-4-16(27)14(17)11-26/h1-6,8-9,11,27H,7,10,12H2.
What are the key properties of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 391.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 71621913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).