1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile

C16H11Cl6F3N4O2S — CID 46910431

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
SMILESCS(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OCCCl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H11Cl6F3N4O2S/c1-32(30)12-10(6-26)28-29(13(12)27-14(15(20,21)22)31-3-2-17)11-8(18)4-7(5-9(11)19)16(23,24)25/h4-5,14,27H,2-3H2,1H3
InChIKeyRPEVQASCBSXLTQ-UHFFFAOYSA-N
MW593.07 g/mol
LogP6.17
Rot. Bonds7

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile (PubChem CID 46910431) has the molecular formula C16H11Cl6F3N4O2S and a molecular weight of 593.07 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
PubChem CID46910431
Molecular FormulaC16H11Cl6F3N4O2S
Molecular Weight593.07 g/mol
Exact Mass589.87
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
SMILESCS(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OCCCl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H11Cl6F3N4O2S/c1-32(30)12-10(6-26)28-29(13(12)27-14(15(20,21)22)31-3-2-17)11-8(18)4-7(5-9(11)19)16(23,24)25/h4-5,14,27H,2-3H2,1H3
InChIKeyRPEVQASCBSXLTQ-UHFFFAOYSA-N
XLogP6.17
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.07
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
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
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443892
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028453
methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 67148567
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
CID 54109430

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile (CID 46910431) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile is CS(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OCCCl)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile?
The InChIKey is RPEVQASCBSXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl6F3N4O2S/c1-32(30)12-10(6-26)28-29(13(12)27-14(15(20,21)22)31-3-2-17)11-8(18)4-7(5-9(11)19)16(23,24)25/h4-5,14,27H,2-3H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile has a molecular weight of 593.07 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 46910431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).