ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde

C21H28F3N3O2 — CID 145045492

IUPACethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
SMILESCC.Cc1ccc(OCC2=C(C3=CCNN3CC(F)(F)F)CCCC2)c(C=O)n1
InChIInChI=1S/C19H22F3N3O2.C2H6/c1-13-6-7-18(16(10-26)24-13)27-11-14-4-2-3-5-15(14)17-8-9-23-25(17)12-19(20,21)22;1-2/h6-8,10,23H,2-5,9,11-12H2,1H3;1-2H3
InChIKeyXJPCXDZAOZDYGU-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.74
Rot. Bonds6

About ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde

ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde (PubChem CID 145045492) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Nameethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
PubChem CID145045492
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Nameethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde
SMILESCC.Cc1ccc(OCC2=C(C3=CCNN3CC(F)(F)F)CCCC2)c(C=O)n1
InChIInChI=1S/C19H22F3N3O2.C2H6/c1-13-6-7-18(16(10-26)24-13)27-11-14-4-2-3-5-15(14)17-8-9-23-25(17)12-19(20,21)22;1-2/h6-8,10,23H,2-5,9,11-12H2,1H3;1-2H3
InChIKeyXJPCXDZAOZDYGU-UHFFFAOYSA-N
XLogP4.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
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 ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
The IUPAC name of ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde (CID 145045492) is ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
The canonical SMILES for ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde is CC.Cc1ccc(OCC2=C(C3=CCNN3CC(F)(F)F)CCCC2)c(C=O)n1.
What is the InChIKey of ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
The InChIKey is XJPCXDZAOZDYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.C2H6/c1-13-6-7-18(16(10-26)24-13)27-11-14-4-2-3-5-15(14)17-8-9-23-25(17)12-19(20,21)22;1-2/h6-8,10,23H,2-5,9,11-12H2,1H3;1-2H3.
What are the key properties of ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde?
ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde has a molecular weight of 411.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-3-[[2-[2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 145045492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).