5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine

C32H23Cl2F6N5O4S — CID 174935851

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
SMILESCC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1.N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C20H19NO3.C12H4Cl2F6N4OS/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18;13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h2-14,16H,15H2,1H3;1-2H,22H2
InChIKeyJFTJMGOUIADAKU-UHFFFAOYSA-N
MW758.53 g/mol
LogP9.00
Rot. Bonds9

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine (PubChem CID 174935851) has the molecular formula C32H23Cl2F6N5O4S and a molecular weight of 758.53 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
PubChem CID174935851
Molecular FormulaC32H23Cl2F6N5O4S
Molecular Weight758.53 g/mol
Exact Mass757.08
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
SMILESCC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1.N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C20H19NO3.C12H4Cl2F6N4OS/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18;13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h2-14,16H,15H2,1H3;1-2H,22H2
InChIKeyJFTJMGOUIADAKU-UHFFFAOYSA-N
XLogP9.00
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.53
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine (CID 174935851) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine is CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1.N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
The InChIKey is JFTJMGOUIADAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C12H4Cl2F6N4OS/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18;13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h2-14,16H,15H2,1H3;1-2H,22H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine has a molecular weight of 758.53 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine is sourced from PubChem (CID 174935851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).