5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline

C28H36ClFN4 — CID 142125887

IUPAC5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline
SMILESC=C(NC)c1cc(F)ccc1NCCC.Cn1nc(C2CCCCC2)cc1-c1ccccc1Cl
InChIInChI=1S/C16H19ClN2.C12H17FN2/c1-19-16(13-9-5-6-10-14(13)17)11-15(18-19)12-7-3-2-4-8-12;1-4-7-15-12-6-5-10(13)8-11(12)9(2)14-3/h5-6,9-12H,2-4,7-8H2,1H3;5-6,8,14-15H,2,4,7H2,1,3H3
InChIKeyYXAAQIBIEDFKAN-UHFFFAOYSA-N
MW483.08 g/mol
LogP7.63
Rot. Bonds7

About 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline

5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline (PubChem CID 142125887) has the molecular formula C28H36ClFN4 and a molecular weight of 483.08 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline
PubChem CID142125887
Molecular FormulaC28H36ClFN4
Molecular Weight483.08 g/mol
Exact Mass482.26
IUPAC Name5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline
SMILESC=C(NC)c1cc(F)ccc1NCCC.Cn1nc(C2CCCCC2)cc1-c1ccccc1Cl
InChIInChI=1S/C16H19ClN2.C12H17FN2/c1-19-16(13-9-5-6-10-14(13)17)11-15(18-19)12-7-3-2-4-8-12;1-4-7-15-12-6-5-10(13)8-11(12)9(2)14-3/h5-6,9-12H,2-4,7-8H2,1H3;5-6,8,14-15H,2,4,7H2,1,3H3
InChIKeyYXAAQIBIEDFKAN-UHFFFAOYSA-N
XLogP7.63
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline?
The IUPAC name of 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline (CID 142125887) is 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline.
What is the SMILES notation for 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline?
The canonical SMILES for 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline is C=C(NC)c1cc(F)ccc1NCCC.Cn1nc(C2CCCCC2)cc1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline?
The InChIKey is YXAAQIBIEDFKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2.C12H17FN2/c1-19-16(13-9-5-6-10-14(13)17)11-15(18-19)12-7-3-2-4-8-12;1-4-7-15-12-6-5-10(13)8-11(12)9(2)14-3/h5-6,9-12H,2-4,7-8H2,1H3;5-6,8,14-15H,2,4,7H2,1,3H3.
What are the key properties of 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline?
5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline has a molecular weight of 483.08 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline is sourced from PubChem (CID 142125887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).