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

C16H6Cl2F6N4O — CID 22120898

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(C(F)(F)F)o1
InChIInChI=1S/C16H6Cl2F6N4O/c17-7-3-6(15(19,20)21)4-8(18)13(7)28-14(26)12(9(5-25)27-28)10-1-2-11(29-10)16(22,23)24/h1-4H,26H2
InChIKeyTXEOPLCIXNFQPL-UHFFFAOYSA-N
MW455.15 g/mol
LogP5.93
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile (PubChem CID 22120898) has the molecular formula C16H6Cl2F6N4O and a molecular weight of 455.15 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile
PubChem CID22120898
Molecular FormulaC16H6Cl2F6N4O
Molecular Weight455.15 g/mol
Exact Mass453.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(C(F)(F)F)o1
InChIInChI=1S/C16H6Cl2F6N4O/c17-7-3-6(15(19,20)21)4-8(18)13(7)28-14(26)12(9(5-25)27-28)10-1-2-11(29-10)16(22,23)24/h1-4H,26H2
InChIKeyTXEOPLCIXNFQPL-UHFFFAOYSA-N
XLogP5.93
TPSA80.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-3-[(Z)-2-[5-(3-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5724571
5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286841
5-amino-3-{(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl}-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5290591
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]-1H-pyrazole-3-carbonitrile
CID 139068339
4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]-1H-pyrazole-3-carbonitrile
CID 139070435
1-(2,6-Dichloro-4-(trifluoromethyl)phenyl)-5-(((5-(4-chlorophenyl)furan-2-yl)methylene) amino)-4-((trifluoromethyl)sulfonyl)-1h-pyrazole-3-carbonitrile
CID 172645897
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5290006
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(2-furanyl)pyrazole
CID 9821578
5-Amino-4-(2-bromofuran-3-yl)-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 9890693
5-Amino-3-cyano-4-(2,5-dichlorofuran-3-yl)-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 9955672
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-ethoxy-4-(3-trifluoromethylbenzoyl)pyrazole
CID 12972142
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile
CID 22120897

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile (CID 22120898) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(C(F)(F)F)o1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile?
The InChIKey is TXEOPLCIXNFQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl2F6N4O/c17-7-3-6(15(19,20)21)4-8(18)13(7)28-14(26)12(9(5-25)27-28)10-1-2-11(29-10)16(22,23)24/h1-4H,26H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile has a molecular weight of 455.15 g/mol, XLogP of 5.93, 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-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-2-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 22120898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).