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

C13H4Cl2F8N4 — CID 10181660

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H4Cl2F8N4/c14-6-1-4(12(18,19)20)2-7(15)8(6)27-10(25)5(3-24)9(26-27)11(16,17)13(21,22)23/h1-2H,25H2
InChIKeyVQOMKITZNGJDIW-UHFFFAOYSA-N
MW439.09 g/mol
LogP5.31
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile (PubChem CID 10181660) has the molecular formula C13H4Cl2F8N4 and a molecular weight of 439.09 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
PubChem CID10181660
Molecular FormulaC13H4Cl2F8N4
Molecular Weight439.09 g/mol
Exact Mass437.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H4Cl2F8N4/c14-6-1-4(12(18,19)20)2-7(15)8(6)27-10(25)5(3-24)9(26-27)11(16,17)13(21,22)23/h1-2H,25H2
InChIKeyVQOMKITZNGJDIW-UHFFFAOYSA-N
XLogP5.31
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.09
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile (CID 10181660) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)(F)C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is VQOMKITZNGJDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl2F8N4/c14-6-1-4(12(18,19)20)2-7(15)8(6)27-10(25)5(3-24)9(26-27)11(16,17)13(21,22)23/h1-2H,25H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 439.09 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10181660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).