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

C15H11ClF4N4OS — CID 18691513

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile
SMILESCC(C)Sc1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C15H11ClF4N4OS/c1-6(2)26-12-10(5-21)23-24(13(12)22)11-4-8-7(3-9(11)16)14(17,18)25-15(8,19)20/h3-4,6H,22H2,1-2H3
InChIKeyZABHQTHROVRGFS-UHFFFAOYSA-N
MW406.79 g/mol
LogP4.61
Rot. Bonds3

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

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile (PubChem CID 18691513) has the molecular formula C15H11ClF4N4OS and a molecular weight of 406.79 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile
PubChem CID18691513
Molecular FormulaC15H11ClF4N4OS
Molecular Weight406.79 g/mol
Exact Mass406.03
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile
SMILESCC(C)Sc1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C15H11ClF4N4OS/c1-6(2)26-12-10(5-21)23-24(13(12)22)11-4-8-7(3-9(11)16)14(17,18)25-15(8,19)20/h3-4,6H,22H2,1-2H3
InChIKeyZABHQTHROVRGFS-UHFFFAOYSA-N
XLogP4.61
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 54.61
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-propan-2-ylsulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile (CID 18691513) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile is CC(C)Sc1c(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-propan-2-ylsulfanylpyrazole-3-carbonitrile?
The InChIKey is ZABHQTHROVRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N4OS/c1-6(2)26-12-10(5-21)23-24(13(12)22)11-4-8-7(3-9(11)16)14(17,18)25-15(8,19)20/h3-4,6H,22H2,1-2H3.
What are the key properties of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-propan-2-ylsulfanylpyrazole-3-carbonitrile has a molecular weight of 406.79 g/mol, XLogP of 4.61, 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-propan-2-ylsulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 18691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).