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

C16H13Cl2F3N4OSi — CID 21188108

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)C#Cc1c(C#N)nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C16H13Cl2F3N4OSi/c1-27(2,3)5-4-10-13(8-22)24-25(15(10)23)14-11(17)6-9(7-12(14)18)26-16(19,20)21/h6-7H,23H2,1-3H3
InChIKeyAVUQLHHSYGIFES-UHFFFAOYSA-N
MW433.29 g/mol
LogP4.76
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile (PubChem CID 21188108) has the molecular formula C16H13Cl2F3N4OSi and a molecular weight of 433.29 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile
PubChem CID21188108
Molecular FormulaC16H13Cl2F3N4OSi
Molecular Weight433.29 g/mol
Exact Mass432.02
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)C#Cc1c(C#N)nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C16H13Cl2F3N4OSi/c1-27(2,3)5-4-10-13(8-22)24-25(15(10)23)14-11(17)6-9(7-12(14)18)26-16(19,20)21/h6-7H,23H2,1-3H3
InChIKeyAVUQLHHSYGIFES-UHFFFAOYSA-N
XLogP4.76
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile
CID 22618427
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11443032
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 154449789
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
CID 22418366
2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane
CID 144685242
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile (CID 21188108) is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile is C[Si](C)(C)C#Cc1c(C#N)nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile?
The InChIKey is AVUQLHHSYGIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4OSi/c1-27(2,3)5-4-10-13(8-22)24-25(15(10)23)14-11(17)6-9(7-12(14)18)26-16(19,20)21/h6-7H,23H2,1-3H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile has a molecular weight of 433.29 g/mol, XLogP of 4.76, 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-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 21188108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).