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

C13H7ClF4N4OS — CID 18691514

IUPAC5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile
SMILESCSc1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C13H7ClF4N4OS/c1-24-10-8(4-19)21-22(11(10)20)9-3-6-5(2-7(9)14)12(15,16)23-13(6,17)18/h2-3H,20H2,1H3
InChIKeyJFPIDPNMJRCVML-UHFFFAOYSA-N
MW378.74 g/mol
LogP3.83
Rot. Bonds2

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

5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile (PubChem CID 18691514) has the molecular formula C13H7ClF4N4OS and a molecular weight of 378.74 g/mol. Its IUPAC name is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile
PubChem CID18691514
Molecular FormulaC13H7ClF4N4OS
Molecular Weight378.74 g/mol
Exact Mass378.00
IUPAC Name5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile
SMILESCSc1c(C#N)nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c1N
InChIInChI=1S/C13H7ClF4N4OS/c1-24-10-8(4-19)21-22(11(10)20)9-3-6-5(2-7(9)14)12(15,16)23-13(6,17)18/h2-3H,20H2,1H3
InChIKeyJFPIDPNMJRCVML-UHFFFAOYSA-N
XLogP3.83
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 53.83
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-methylsulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile (CID 18691514) is 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile is CSc1c(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-methylsulfanylpyrazole-3-carbonitrile?
The InChIKey is JFPIDPNMJRCVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N4OS/c1-24-10-8(4-19)21-22(11(10)20)9-3-6-5(2-7(9)14)12(15,16)23-13(6,17)18/h2-3H,20H2,1H3.
What are the key properties of 5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile?
5-amino-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)-4-methylsulfanylpyrazole-3-carbonitrile has a molecular weight of 378.74 g/mol, XLogP of 3.83, 2 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-methylsulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 18691514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).