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

C16H6Cl2F6N4O — CID 22120911

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1coc(C(F)(F)F)c1
InChIInChI=1S/C16H6Cl2F6N4O/c17-8-2-7(15(19,20)21)3-9(18)13(8)28-14(26)12(10(4-25)27-28)6-1-11(29-5-6)16(22,23)24/h1-3,5H,26H2
InChIKeyAFRALMCWVYXMKV-UHFFFAOYSA-N
MW455.15 g/mol
LogP5.93
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile (PubChem CID 22120911) 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-3-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile
PubChem CID22120911
Molecular FormulaC16H6Cl2F6N4O
Molecular Weight455.15 g/mol
Exact Mass453.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1coc(C(F)(F)F)c1
InChIInChI=1S/C16H6Cl2F6N4O/c17-8-2-7(15(19,20)21)3-9(18)13(8)28-14(26)12(10(4-25)27-28)6-1-11(29-5-6)16(22,23)24/h1-3,5H,26H2
InChIKeyAFRALMCWVYXMKV-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile (CID 22120911) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1coc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile?
The InChIKey is AFRALMCWVYXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl2F6N4O/c17-8-2-7(15(19,20)21)3-9(18)13(8)28-14(26)12(10(4-25)27-28)6-1-11(29-5-6)16(22,23)24/h1-3,5H,26H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-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-3-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 22120911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).