3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde

C14H12F4N4O2 — CID 175865485

IUPAC3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)nn1-c1cc(OC2CN(C=O)C2)c(F)cn1
InChIInChI=1S/C14H12F4N4O2/c1-8-2-12(14(16,17)18)20-22(8)13-3-11(10(15)4-19-13)24-9-5-21(6-9)7-23/h2-4,7,9H,5-6H2,1H3
InChIKeyIHKNFLYXNFFOAH-UHFFFAOYSA-N
MW344.27 g/mol
LogP1.95
Rot. Bonds4

About 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde

3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde (PubChem CID 175865485) has the molecular formula C14H12F4N4O2 and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde
PubChem CID175865485
Molecular FormulaC14H12F4N4O2
Molecular Weight344.27 g/mol
Exact Mass344.09
IUPAC Name3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)nn1-c1cc(OC2CN(C=O)C2)c(F)cn1
InChIInChI=1S/C14H12F4N4O2/c1-8-2-12(14(16,17)18)20-22(8)13-3-11(10(15)4-19-13)24-9-5-21(6-9)7-23/h2-4,7,9H,5-6H2,1H3
InChIKeyIHKNFLYXNFFOAH-UHFFFAOYSA-N
XLogP1.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 51.95
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-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde?
The IUPAC name of 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde (CID 175865485) is 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde.
What is the SMILES notation for 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde?
The canonical SMILES for 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde is Cc1cc(C(F)(F)F)nn1-c1cc(OC2CN(C=O)C2)c(F)cn1.
What is the InChIKey of 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde?
The InChIKey is IHKNFLYXNFFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4O2/c1-8-2-12(14(16,17)18)20-22(8)13-3-11(10(15)4-19-13)24-9-5-21(6-9)7-23/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde?
3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde has a molecular weight of 344.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-pyridinyl]oxy]azetidine-1-carbaldehyde is sourced from PubChem (CID 175865485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).