3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

C19H19ClF3N3O2 — CID 90434280

IUPAC3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1
InChIInChI=1S/C19H19ClF3N3O2/c20-16-9-24-10-18(15(16)11-27)28-12-13-3-1-2-4-14(13)17-5-7-25-26(17)8-6-19(21,22)23/h5,7,9-11H,1-4,6,8,12H2
InChIKeyFOSJBENOZMGYRF-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.10
Rot. Bonds7

About 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90434280) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID90434280
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1
InChIInChI=1S/C19H19ClF3N3O2/c20-16-9-24-10-18(15(16)11-27)28-12-13-3-1-2-4-14(13)17-5-7-25-26(17)8-6-19(21,22)23/h5,7,9-11H,1-4,6,8,12H2
InChIKeyFOSJBENOZMGYRF-UHFFFAOYSA-N
XLogP5.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.10
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-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 90434280) is 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is O=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1.
What is the InChIKey of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is FOSJBENOZMGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c20-16-9-24-10-18(15(16)11-27)28-12-13-3-1-2-4-14(13)17-5-7-25-26(17)8-6-19(21,22)23/h5,7,9-11H,1-4,6,8,12H2.
What are the key properties of 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 413.83 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90434280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).