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

C14H9ClF4N4OS — CID 18691516

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile
SMILESCCSc1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C14H9ClF4N4OS/c1-2-25-11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)24-14(7,18)19/h3-4H,2,21H2,1H3
InChIKeyDHDALSILGBVINY-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.22
Rot. Bonds3

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

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile (PubChem CID 18691516) has the molecular formula C14H9ClF4N4OS and a molecular weight of 392.77 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile
PubChem CID18691516
Molecular FormulaC14H9ClF4N4OS
Molecular Weight392.77 g/mol
Exact Mass392.01
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile
SMILESCCSc1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C14H9ClF4N4OS/c1-2-25-11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)24-14(7,18)19/h3-4H,2,21H2,1H3
InChIKeyDHDALSILGBVINY-UHFFFAOYSA-N
XLogP4.22
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.22
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-ethylsulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile (CID 18691516) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile is CCSc1c(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-ethylsulfanylpyrazole-3-carbonitrile?
The InChIKey is DHDALSILGBVINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N4OS/c1-2-25-11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)24-14(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-ethylsulfanylpyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfanylpyrazole-3-carbonitrile has a molecular weight of 392.77 g/mol, XLogP of 4.22, 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-ethylsulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 18691516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).