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

C12H4Cl2F6N4OS — CID 87786788

IUPAC5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)c(Cl)c2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C12H4Cl2F6N4OS/c13-7-4(11(15,16)17)1-2-6(8(7)14)24-10(22)9(5(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
InChIKeyPMFUBBSMELCZOC-UHFFFAOYSA-N
MW437.15 g/mol
LogP4.28
Rot. Bonds2

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

5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 87786788) has the molecular formula C12H4Cl2F6N4OS and a molecular weight of 437.15 g/mol. Its IUPAC name is 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID87786788
Molecular FormulaC12H4Cl2F6N4OS
Molecular Weight437.15 g/mol
Exact Mass435.94
IUPAC Name5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)c(Cl)c2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C12H4Cl2F6N4OS/c13-7-4(11(15,16)17)1-2-6(8(7)14)24-10(22)9(5(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
InChIKeyPMFUBBSMELCZOC-UHFFFAOYSA-N
XLogP4.28
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.15
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 87786788) is 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2ccc(C(F)(F)F)c(Cl)c2Cl)c(N)c1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is PMFUBBSMELCZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F6N4OS/c13-7-4(11(15,16)17)1-2-6(8(7)14)24-10(22)9(5(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2.
What are the key properties of 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 437.15 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 87786788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).