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

C18H14ClF3N4O2 — CID 71622452

IUPAC3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCc1cccnc1-c1ccnn1CCC(F)(F)F
InChIInChI=1S/C18H14ClF3N4O2/c19-14-8-23-9-16(13(14)10-27)28-11-12-2-1-5-24-17(12)15-3-6-25-26(15)7-4-18(20,21)22/h1-3,5-6,8-10H,4,7,11H2
InChIKeyJKNMMSLTNDZJFI-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.34
Rot. Bonds7

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

3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 71622452) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID71622452
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCc1cccnc1-c1ccnn1CCC(F)(F)F
InChIInChI=1S/C18H14ClF3N4O2/c19-14-8-23-9-16(13(14)10-27)28-11-12-2-1-5-24-17(12)15-3-6-25-26(15)7-4-18(20,21)22/h1-3,5-6,8-10H,4,7,11H2
InChIKeyJKNMMSLTNDZJFI-UHFFFAOYSA-N
XLogP4.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.34
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-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 71622452) is 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is O=Cc1c(Cl)cncc1OCc1cccnc1-c1ccnn1CCC(F)(F)F.
What is the InChIKey of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is JKNMMSLTNDZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c19-14-8-23-9-16(13(14)10-27)28-11-12-2-1-5-24-17(12)15-3-6-25-26(15)7-4-18(20,21)22/h1-3,5-6,8-10H,4,7,11H2.
What are the key properties of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 410.78 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 71622452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).