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

C14H9ClF4N4O2S — CID 18691527

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile
SMILESCCS(=O)c1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C14H9ClF4N4O2S/c1-2-26(24)11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)25-14(7,18)19/h3-4H,2,21H2,1H3
InChIKeyZPSSKOQGFFZHTH-UHFFFAOYSA-N
MW408.76 g/mol
LogP3.24
Rot. Bonds3

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

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile (PubChem CID 18691527) has the molecular formula C14H9ClF4N4O2S and a molecular weight of 408.76 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile
PubChem CID18691527
Molecular FormulaC14H9ClF4N4O2S
Molecular Weight408.76 g/mol
Exact Mass408.01
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile
SMILESCCS(=O)c1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C14H9ClF4N4O2S/c1-2-26(24)11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)25-14(7,18)19/h3-4H,2,21H2,1H3
InChIKeyZPSSKOQGFFZHTH-UHFFFAOYSA-N
XLogP3.24
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 53.24
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-ethylsulfinylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile (CID 18691527) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile is CCS(=O)c1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N.
What is the InChIKey of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile?
The InChIKey is ZPSSKOQGFFZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N4O2S/c1-2-26(24)11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)25-14(7,18)19/h3-4H,2,21H2,1H3.
What are the key properties of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfinylpyrazole-3-carbonitrile has a molecular weight of 408.76 g/mol, XLogP of 3.24, 3 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-ethylsulfinylpyrazole-3-carbonitrile is sourced from PubChem (CID 18691527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).