5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile

C13H4Cl2F6N4OS — CID 18691529

IUPAC5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1SC(F)(F)Cl
InChIInChI=1S/C13H4Cl2F6N4OS/c14-6-1-4-5(12(18,19)26-11(4,16)17)2-8(6)25-10(23)9(7(3-22)24-25)27-13(15,20)21/h1-2H,23H2
InChIKeyIEOANYXJKSTRER-UHFFFAOYSA-N
MW449.16 g/mol
LogP4.99
Rot. Bonds3

About 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile

5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (PubChem CID 18691529) has the molecular formula C13H4Cl2F6N4OS and a molecular weight of 449.16 g/mol. Its IUPAC name is 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
PubChem CID18691529
Molecular FormulaC13H4Cl2F6N4OS
Molecular Weight449.16 g/mol
Exact Mass447.94
IUPAC Name5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1SC(F)(F)Cl
InChIInChI=1S/C13H4Cl2F6N4OS/c14-6-1-4-5(12(18,19)26-11(4,16)17)2-8(6)25-10(23)9(7(3-22)24-25)27-13(15,20)21/h1-2H,23H2
InChIKeyIEOANYXJKSTRER-UHFFFAOYSA-N
XLogP4.99
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.16
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (CID 18691529) is 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is N#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1SC(F)(F)Cl.
What is the InChIKey of 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The InChIKey is IEOANYXJKSTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl2F6N4OS/c14-6-1-4-5(12(18,19)26-11(4,16)17)2-8(6)25-10(23)9(7(3-22)24-25)27-13(15,20)21/h1-2H,23H2.
What are the key properties of 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile has a molecular weight of 449.16 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).