5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile

C12H7Cl2F3N4S — CID 71452662

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile
SMILES[3H]C([3H])([3H])Sc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C12H7Cl2F3N4S/c1-22-11-6(4-18)10(19)21(20-11)9-7(13)2-5(3-8(9)14)12(15,16)17/h2-3H,19H2,1H3/i1T3
InChIKeyIVGTVZGLPHBTJV-RLXJOQACSA-N
MW373.21 g/mol
LogP4.37
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile (PubChem CID 71452662) has the molecular formula C12H7Cl2F3N4S and a molecular weight of 373.21 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile
PubChem CID71452662
Molecular FormulaC12H7Cl2F3N4S
Molecular Weight373.21 g/mol
Exact Mass372.00
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile
SMILES[3H]C([3H])([3H])Sc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C12H7Cl2F3N4S/c1-22-11-6(4-18)10(19)21(20-11)9-7(13)2-5(3-8(9)14)12(15,16)17/h2-3H,19H2,1H3/i1T3
InChIKeyIVGTVZGLPHBTJV-RLXJOQACSA-N
XLogP4.37
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.37
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-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile (CID 71452662) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile is [3H]C([3H])([3H])Sc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile?
The InChIKey is IVGTVZGLPHBTJV-RLXJOQACSA-N. The full InChI is InChI=1S/C12H7Cl2F3N4S/c1-22-11-6(4-18)10(19)21(20-11)9-7(13)2-5(3-8(9)14)12(15,16)17/h2-3H,19H2,1H3/i1T3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile has a molecular weight of 373.21 g/mol, XLogP of 4.37, 3 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-(trifluoromethyl)phenyl]-3-(tritritiomethylsulfanyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 71452662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).