5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile

C16H6Cl2F6N4O2S — CID 22120910

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1S(=O)C(F)(F)F
InChIInChI=1S/C16H6Cl2F6N4O2S/c17-8-3-6(15(19,20)21)4-9(18)12(8)28-13(26)11(10(5-25)27-28)7-1-2-30-14(7)31(29)16(22,23)24/h1-4H,26H2
InChIKeyORWCHMSCGPJIPD-UHFFFAOYSA-N
MW503.21 g/mol
LogP5.54
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile (PubChem CID 22120910) has the molecular formula C16H6Cl2F6N4O2S and a molecular weight of 503.21 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile
PubChem CID22120910
Molecular FormulaC16H6Cl2F6N4O2S
Molecular Weight503.21 g/mol
Exact Mass501.95
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1S(=O)C(F)(F)F
InChIInChI=1S/C16H6Cl2F6N4O2S/c17-8-3-6(15(19,20)21)4-9(18)12(8)28-13(26)11(10(5-25)27-28)7-1-2-30-14(7)31(29)16(22,23)24/h1-4H,26H2
InChIKeyORWCHMSCGPJIPD-UHFFFAOYSA-N
XLogP5.54
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.21
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile (CID 22120910) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile?
The InChIKey is ORWCHMSCGPJIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl2F6N4O2S/c17-8-3-6(15(19,20)21)4-9(18)12(8)28-13(26)11(10(5-25)27-28)7-1-2-30-14(7)31(29)16(22,23)24/h1-4H,26H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile has a molecular weight of 503.21 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfinyl)furan-3-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 22120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).