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

C14H9ClF4N4O3S — CID 18691518

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile
SMILESCCS(=O)(=O)c1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C14H9ClF4N4O3S/c1-2-27(24,25)11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)26-14(7,18)19/h3-4H,2,21H2,1H3
InChIKeyRPTAONLDGNSKDR-UHFFFAOYSA-N
MW424.76 g/mol
LogP2.90
Rot. Bonds3

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

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile (PubChem CID 18691518) has the molecular formula C14H9ClF4N4O3S and a molecular weight of 424.76 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile
PubChem CID18691518
Molecular FormulaC14H9ClF4N4O3S
Molecular Weight424.76 g/mol
Exact Mass424.00
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile
SMILESCCS(=O)(=O)c1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C14H9ClF4N4O3S/c1-2-27(24,25)11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)26-14(7,18)19/h3-4H,2,21H2,1H3
InChIKeyRPTAONLDGNSKDR-UHFFFAOYSA-N
XLogP2.90
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-ethylsulfonylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile (CID 18691518) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile is CCS(=O)(=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-ethylsulfonylpyrazole-3-carbonitrile?
The InChIKey is RPTAONLDGNSKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N4O3S/c1-2-27(24,25)11-9(5-20)22-23(12(11)21)10-4-7-6(3-8(10)15)13(16,17)26-14(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-ethylsulfonylpyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-ethylsulfonylpyrazole-3-carbonitrile has a molecular weight of 424.76 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethylsulfonylpyrazole-3-carbonitrile is sourced from PubChem (CID 18691518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).