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

C12H4Cl2F3N5O — CID 22618427

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C12H4Cl2F3N5O/c13-7-1-5(23-12(15,16)17)2-8(14)10(7)22-11(20)6(3-18)9(4-19)21-22/h1-2H,20H2
InChIKeyFXBINASSDAIMSX-UHFFFAOYSA-N
MW362.10 g/mol
LogP3.40
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile (PubChem CID 22618427) has the molecular formula C12H4Cl2F3N5O and a molecular weight of 362.10 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile
PubChem CID22618427
Molecular FormulaC12H4Cl2F3N5O
Molecular Weight362.10 g/mol
Exact Mass360.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C12H4Cl2F3N5O/c13-7-1-5(23-12(15,16)17)2-8(14)10(7)22-11(20)6(3-18)9(4-19)21-22/h1-2H,20H2
InChIKeyFXBINASSDAIMSX-UHFFFAOYSA-N
XLogP3.40
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethynyl)pyrazole-3-carbonitrile
CID 21188108
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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarbonitrile
CID 22618525
5-amino-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 154449789
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
CID 22418366
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile (CID 22618427) is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile is N#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile?
The InChIKey is FXBINASSDAIMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F3N5O/c13-7-1-5(23-12(15,16)17)2-8(14)10(7)22-11(20)6(3-18)9(4-19)21-22/h1-2H,20H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile has a molecular weight of 362.10 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 22618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).