5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

C23H31Cl2F3N4SSn — CID 12010050

IUPAC5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(Cl)c(-n2nc(C#N)c(SC(F)(F)F)c2N)c(Cl)c1
InChIInChI=1S/C11H4Cl2F3N4S.3C4H9.Sn/c12-5-2-1-3-6(13)8(5)20-10(18)9(7(4-17)19-20)21-11(14,15)16;3*1-3-4-2;/h2-3H,18H2;3*1,3-4H2,2H3;
InChIKeyVHPYWQNZRAKFKR-UHFFFAOYSA-N
MW642.21 g/mol
LogP8.30
Rot. Bonds12

About 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile

5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 12010050) has the molecular formula C23H31Cl2F3N4SSn and a molecular weight of 642.21 g/mol. Its IUPAC name is 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID12010050
Molecular FormulaC23H31Cl2F3N4SSn
Molecular Weight642.21 g/mol
Exact Mass642.06
IUPAC Name5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(Cl)c(-n2nc(C#N)c(SC(F)(F)F)c2N)c(Cl)c1
InChIInChI=1S/C11H4Cl2F3N4S.3C4H9.Sn/c12-5-2-1-3-6(13)8(5)20-10(18)9(7(4-17)19-20)21-11(14,15)16;3*1-3-4-2;/h2-3H,18H2;3*1,3-4H2,2H3;
InChIKeyVHPYWQNZRAKFKR-UHFFFAOYSA-N
XLogP8.30
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.21
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 12010050) is 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is CCCC[Sn](CCCC)(CCCC)c1cc(Cl)c(-n2nc(C#N)c(SC(F)(F)F)c2N)c(Cl)c1.
What is the InChIKey of 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is VHPYWQNZRAKFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2F3N4S.3C4H9.Sn/c12-5-2-1-3-6(13)8(5)20-10(18)9(7(4-17)19-20)21-11(14,15)16;3*1-3-4-2;/h2-3H,18H2;3*1,3-4H2,2H3;.
What are the key properties of 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile?
5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 642.21 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,6-dichloro-4-tributylstannylphenyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 12010050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).