3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

C14H8Cl2F6N4OS — CID 126506499

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESCN(C)C1=C(S(=O)C(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1
InChIInChI=1S/C14H8Cl2F6N4OS/c1-26(2)11-10(28(27)14(20,21)22)12(5-23,25-24-11)9-7(15)3-6(4-8(9)16)13(17,18)19/h3-4H,1-2H3
InChIKeySOIBZQOLJRYVFL-UHFFFAOYSA-N
MW465.21 g/mol
LogP5.20
Rot. Bonds3

About 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 126506499) has the molecular formula C14H8Cl2F6N4OS and a molecular weight of 465.21 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID126506499
Molecular FormulaC14H8Cl2F6N4OS
Molecular Weight465.21 g/mol
Exact Mass463.97
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESCN(C)C1=C(S(=O)C(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1
InChIInChI=1S/C14H8Cl2F6N4OS/c1-26(2)11-10(28(27)14(20,21)22)12(5-23,25-24-11)9-7(15)3-6(4-8(9)16)13(17,18)19/h3-4H,1-2H3
InChIKeySOIBZQOLJRYVFL-UHFFFAOYSA-N
XLogP5.20
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.21
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-3-yl]-N-ethoxycarbonylcarbamate
CID 126506240
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-fluoro-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 126506899
ethyl N-[5-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-3-yl]methanimidate
CID 126507950
[2,6-dichloro-4-(trifluoromethyl)phenyl]-trimethylsilane
CID 11514753
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
CID 11527770
N-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-N-methylacetamide
CID 156808248
N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine
CID 57289466
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
CID 11527320
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 126506499) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is CN(C)C1=C(S(=O)C(F)(F)F)C(C#N)(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=N1.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is SOIBZQOLJRYVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F6N4OS/c1-26(2)11-10(28(27)14(20,21)22)12(5-23,25-24-11)9-7(15)3-6(4-8(9)16)13(17,18)19/h3-4H,1-2H3.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 465.21 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 126506499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).