3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

C18H15F3N4O2 — CID 71622453

IUPAC3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCc1cncc(OCc2cccnc2-c2ccnn2CC(F)(F)F)c1C=O
InChIInChI=1S/C18H15F3N4O2/c1-12-7-22-8-16(14(12)9-26)27-10-13-3-2-5-23-17(13)15-4-6-24-25(15)11-18(19,20)21/h2-9H,10-11H2,1H3
InChIKeySOPSDUKXZQPYCT-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.60
Rot. Bonds6

About 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 71622453) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID71622453
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCc1cncc(OCc2cccnc2-c2ccnn2CC(F)(F)F)c1C=O
InChIInChI=1S/C18H15F3N4O2/c1-12-7-22-8-16(14(12)9-26)27-10-13-3-2-5-23-17(13)15-4-6-24-25(15)11-18(19,20)21/h2-9H,10-11H2,1H3
InChIKeySOPSDUKXZQPYCT-UHFFFAOYSA-N
XLogP3.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
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 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 71622453) is 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is Cc1cncc(OCc2cccnc2-c2ccnn2CC(F)(F)F)c1C=O.
What is the InChIKey of 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is SOPSDUKXZQPYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-12-7-22-8-16(14(12)9-26)27-10-13-3-2-5-23-17(13)15-4-6-24-25(15)11-18(19,20)21/h2-9H,10-11H2,1H3.
What are the key properties of 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 376.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 71622453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).