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

C18H17ClF3N3O2 — CID 118867802

IUPAC3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CC(F)(F)F)CCCC1
InChIInChI=1S/C18H17ClF3N3O2/c19-15-7-23-8-17(14(15)9-26)27-10-12-3-1-2-4-13(12)16-5-6-24-25(16)11-18(20,21)22/h5-9H,1-4,10-11H2
InChIKeyFIAOMFVCZQJORY-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.71
Rot. Bonds6

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

3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 118867802) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID118867802
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CC(F)(F)F)CCCC1
InChIInChI=1S/C18H17ClF3N3O2/c19-15-7-23-8-17(14(15)9-26)27-10-12-3-1-2-4-13(12)16-5-6-24-25(16)11-18(20,21)22/h5-9H,1-4,10-11H2
InChIKeyFIAOMFVCZQJORY-UHFFFAOYSA-N
XLogP4.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.71
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-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 118867802) is 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is O=Cc1c(Cl)cncc1OCC1=C(c2ccnn2CC(F)(F)F)CCCC1.
What is the InChIKey of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is FIAOMFVCZQJORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c19-15-7-23-8-17(14(15)9-26)27-10-12-3-1-2-4-13(12)16-5-6-24-25(16)11-18(20,21)22/h5-9H,1-4,10-11H2.
What are the key properties of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 399.80 g/mol, XLogP of 4.71, 6 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-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 118867802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).