5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

C13H4ClF7N4O2S — CID 18691517

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C13H4ClF7N4O2S/c14-6-1-4-5(12(17,18)27-11(4,15)16)2-8(6)25-10(23)9(7(3-22)24-25)28(26)13(19,20)21/h1-2H,23H2
InChIKeyVOAQQHSXCJKKFN-UHFFFAOYSA-N
MW448.71 g/mol
LogP3.74
Rot. Bonds2

About 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 18691517) has the molecular formula C13H4ClF7N4O2S and a molecular weight of 448.71 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID18691517
Molecular FormulaC13H4ClF7N4O2S
Molecular Weight448.71 g/mol
Exact Mass447.96
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C13H4ClF7N4O2S/c14-6-1-4-5(12(17,18)27-11(4,15)16)2-8(6)25-10(23)9(7(3-22)24-25)28(26)13(19,20)21/h1-2H,23H2
InChIKeyVOAQQHSXCJKKFN-UHFFFAOYSA-N
XLogP3.74
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.71
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 18691517) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is VOAQQHSXCJKKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF7N4O2S/c14-6-1-4-5(12(17,18)27-11(4,15)16)2-8(6)25-10(23)9(7(3-22)24-25)28(26)13(19,20)21/h1-2H,23H2.
What are the key properties of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 448.71 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).