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

C11H5Cl2F3N4S — CID 21188124

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2c(Cl)cc(SC(F)(F)F)cc2Cl)n1
InChIInChI=1S/C11H5Cl2F3N4S/c12-7-2-6(21-11(14,15)16)3-8(13)10(7)20-9(18)1-5(4-17)19-20/h1-3H,18H2
InChIKeyMLHWFVOZBWFFKL-UHFFFAOYSA-N
MW353.16 g/mol
LogP4.24
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 21188124) has the molecular formula C11H5Cl2F3N4S and a molecular weight of 353.16 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile
PubChem CID21188124
Molecular FormulaC11H5Cl2F3N4S
Molecular Weight353.16 g/mol
Exact Mass351.96
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1cc(N)n(-c2c(Cl)cc(SC(F)(F)F)cc2Cl)n1
InChIInChI=1S/C11H5Cl2F3N4S/c12-7-2-6(21-11(14,15)16)3-8(13)10(7)20-9(18)1-5(4-17)19-20/h1-3H,18H2
InChIKeyMLHWFVOZBWFFKL-UHFFFAOYSA-N
XLogP4.24
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 90349382
5-amino-1-(7-chloro-8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(7),5,8-trien-6-yl)pyrazole-3-carbonitrile
CID 18691511
5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 145474063
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
CID 22618469
N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide
CID 87322255
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
3-(difluoromethoxy)-1-(2,4,6-trichlorophenyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 139618918
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192
1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(fluoromethyl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 140523190
4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid
CID 139734998

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile (CID 21188124) is 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile is N#Cc1cc(N)n(-c2c(Cl)cc(SC(F)(F)F)cc2Cl)n1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is MLHWFVOZBWFFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4S/c12-7-2-6(21-11(14,15)16)3-8(13)10(7)20-9(18)1-5(4-17)19-20/h1-3H,18H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 353.16 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 21188124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).