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

C12H6Cl2F4N4O2S2 — CID 118198394

IUPAC5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(CF)cc2Cl)c(N)c1S(=O)(=O)SC(F)(F)F
InChIInChI=1S/C12H6Cl2F4N4O2S2/c13-6-1-5(3-15)2-7(14)9(6)22-11(20)10(8(4-19)21-22)26(23,24)25-12(16,17)18/h1-2H,3,20H2
InChIKeyMTKFBLRPJVNMTP-UHFFFAOYSA-N
MW449.24 g/mol
LogP4.04
Rot. Bonds4

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

5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 118198394) has the molecular formula C12H6Cl2F4N4O2S2 and a molecular weight of 449.24 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile
PubChem CID118198394
Molecular FormulaC12H6Cl2F4N4O2S2
Molecular Weight449.24 g/mol
Exact Mass447.92
IUPAC Name5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(CF)cc2Cl)c(N)c1S(=O)(=O)SC(F)(F)F
InChIInChI=1S/C12H6Cl2F4N4O2S2/c13-6-1-5(3-15)2-7(14)9(6)22-11(20)10(8(4-19)21-22)26(23,24)25-12(16,17)18/h1-2H,3,20H2
InChIKeyMTKFBLRPJVNMTP-UHFFFAOYSA-N
XLogP4.04
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile (CID 118198394) is 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(CF)cc2Cl)c(N)c1S(=O)(=O)SC(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is MTKFBLRPJVNMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F4N4O2S2/c13-6-1-5(3-15)2-7(14)9(6)22-11(20)10(8(4-19)21-22)26(23,24)25-12(16,17)18/h1-2H,3,20H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 449.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(fluoromethyl)phenyl]-4-(trifluoromethylsulfanylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 118198394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).