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

C16H7Cl2F3N4O — CID 139068339

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/c2ccco2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C16H7Cl2F3N4O/c17-12-4-9(16(19,20)21)5-13(18)15(12)25-14(6-10(7-22)24-25)23-8-11-2-1-3-26-11/h1-6,8H/b23-8+
InChIKeyGNUOHGIARZZLQZ-LIMNOBDPSA-N
MW399.16 g/mol
LogP5.41
Rot. Bonds3

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile (PubChem CID 139068339) has the molecular formula C16H7Cl2F3N4O and a molecular weight of 399.16 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile
PubChem CID139068339
Molecular FormulaC16H7Cl2F3N4O
Molecular Weight399.16 g/mol
Exact Mass397.99
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile
SMILESN#Cc1cc(/N=C/c2ccco2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C16H7Cl2F3N4O/c17-12-4-9(16(19,20)21)5-13(18)15(12)25-14(6-10(7-22)24-25)23-8-11-2-1-3-26-11/h1-6,8H/b23-8+
InChIKeyGNUOHGIARZZLQZ-LIMNOBDPSA-N
XLogP5.41
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.16
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylene]imino-1H-pyrazole-3-enitrile
CID 139067660
4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-furyl)methyleneamino]-1H-pyrazole-3-carbonitrile
CID 139070435
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-(trifluoromethyl)phenyl]-4-[2-(trifluoromethylsulfanyl)furan-3-yl]pyrazole-3-carbonitrile
CID 22120897
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(5-trifluoromethylfuran-2-yl)pyrazole
CID 22120898
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(2-trifluoromethylfuran-3-yl)pyrazole
CID 22120901
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(3-furanyl)pyrazole
CID 22120906
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)furan-3-yl]pyrazole-3-carbonitrile
CID 22120911
5-Amino-4-(2-chlorofuran-3-yl)-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 22120915
3-Cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(furan-2-yl)pyrazole
CID 22120920

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile (CID 139068339) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile is N#Cc1cc(/N=C/c2ccco2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
The InChIKey is GNUOHGIARZZLQZ-LIMNOBDPSA-N. The full InChI is InChI=1S/C16H7Cl2F3N4O/c17-12-4-9(16(19,20)21)5-13(18)15(12)25-14(6-10(7-22)24-25)23-8-11-2-1-3-26-11/h1-6,8H/b23-8+.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile has a molecular weight of 399.16 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139068339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).