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

C12H6Cl2F4N4OS — CID 122634609

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)CF
InChIInChI=1S/C12H6Cl2F4N4OS/c13-6-1-5(12(16,17)18)2-7(14)9(6)22-11(20)10(24(23)4-15)8(3-19)21-22/h1-2H,4,20H2
InChIKeyNVGOWFUVIHVFCN-UHFFFAOYSA-N
MW401.17 g/mol
LogP3.69
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 122634609) has the molecular formula C12H6Cl2F4N4OS and a molecular weight of 401.17 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID122634609
Molecular FormulaC12H6Cl2F4N4OS
Molecular Weight401.17 g/mol
Exact Mass399.96
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)CF
InChIInChI=1S/C12H6Cl2F4N4OS/c13-6-1-5(12(16,17)18)2-7(14)9(6)22-11(20)10(24(23)4-15)8(3-19)21-22/h1-2H,4,20H2
InChIKeyNVGOWFUVIHVFCN-UHFFFAOYSA-N
XLogP3.69
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 53.69
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]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 122634609) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)CF.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is NVGOWFUVIHVFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F4N4OS/c13-6-1-5(12(16,17)18)2-7(14)9(6)22-11(20)10(24(23)4-15)8(3-19)21-22/h1-2H,4,20H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 401.17 g/mol, XLogP of 3.69, 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]-4-(fluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 122634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).