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

C19H21ClF3N3O2 — CID 145045433

IUPAC3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCN1CC=C(C2=C(COc3cncc(Cl)c3C=O)CCCC2)N1CC(F)(F)F
InChIInChI=1S/C19H21ClF3N3O2/c1-25-7-6-17(26(25)12-19(21,22)23)14-5-3-2-4-13(14)11-28-18-9-24-8-16(20)15(18)10-27/h6,8-10H,2-5,7,11-12H2,1H3
InChIKeyUCZKETLTIGHZAL-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.41
Rot. Bonds6

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

3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 145045433) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID145045433
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCN1CC=C(C2=C(COc3cncc(Cl)c3C=O)CCCC2)N1CC(F)(F)F
InChIInChI=1S/C19H21ClF3N3O2/c1-25-7-6-17(26(25)12-19(21,22)23)14-5-3-2-4-13(14)11-28-18-9-24-8-16(20)15(18)10-27/h6,8-10H,2-5,7,11-12H2,1H3
InChIKeyUCZKETLTIGHZAL-UHFFFAOYSA-N
XLogP4.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.41
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-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 145045433) is 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is CN1CC=C(C2=C(COc3cncc(Cl)c3C=O)CCCC2)N1CC(F)(F)F.
What is the InChIKey of 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is UCZKETLTIGHZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c1-25-7-6-17(26(25)12-19(21,22)23)14-5-3-2-4-13(14)11-28-18-9-24-8-16(20)15(18)10-27/h6,8-10H,2-5,7,11-12H2,1H3.
What are the key properties of 3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-[2-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 415.84 g/mol, XLogP of 4.41, 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-methyl-1-(2,2,2-trifluoroethyl)-3H-pyrazol-5-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 145045433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).