5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

C12H6F6N4OS — CID 51066521

IUPAC5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)cc2)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C12H6F6N4OS/c13-11(14,15)6-1-3-7(4-2-6)22-10(20)9(8(5-19)21-22)24(23)12(16,17)18/h1-4H,20H2
InChIKeyQPEFQDZEYHTMBN-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.97
Rot. Bonds2

About 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 51066521) has the molecular formula C12H6F6N4OS and a molecular weight of 368.26 g/mol. Its IUPAC name is 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID51066521
Molecular FormulaC12H6F6N4OS
Molecular Weight368.26 g/mol
Exact Mass368.02
IUPAC Name5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)cc2)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C12H6F6N4OS/c13-11(14,15)6-1-3-7(4-2-6)22-10(20)9(8(5-19)21-22)24(23)12(16,17)18/h1-4H,20H2
InChIKeyQPEFQDZEYHTMBN-UHFFFAOYSA-N
XLogP2.97
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 51066521) is 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2ccc(C(F)(F)F)cc2)c(N)c1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is QPEFQDZEYHTMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N4OS/c13-11(14,15)6-1-3-7(4-2-6)22-10(20)9(8(5-19)21-22)24(23)12(16,17)18/h1-4H,20H2.
What are the key properties of 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 368.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 51066521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).