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

C19H8Cl2F4N4 — CID 139236017

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccc(F)cc1
InChIInChI=1S/C19H8Cl2F4N4/c20-14-7-11(19(23,24)25)8-15(21)17(14)29-18(27)13(16(9-26)28-29)6-3-10-1-4-12(22)5-2-10/h1-2,4-5,7-8H,27H2
InChIKeyFQHIYPUTKPLLNY-UHFFFAOYSA-N
MW439.20 g/mol
LogP5.19
Rot. Bonds1

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile (PubChem CID 139236017) has the molecular formula C19H8Cl2F4N4 and a molecular weight of 439.20 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile
PubChem CID139236017
Molecular FormulaC19H8Cl2F4N4
Molecular Weight439.20 g/mol
Exact Mass438.01
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccc(F)cc1
InChIInChI=1S/C19H8Cl2F4N4/c20-14-7-11(19(23,24)25)8-15(21)17(14)29-18(27)13(16(9-26)28-29)6-3-10-1-4-12(22)5-2-10/h1-2,4-5,7-8H,27H2
InChIKeyFQHIYPUTKPLLNY-UHFFFAOYSA-N
XLogP5.19
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.20
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile (CID 139236017) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccc(F)cc1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile?
The InChIKey is FQHIYPUTKPLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl2F4N4/c20-14-7-11(19(23,24)25)8-15(21)17(14)29-18(27)13(16(9-26)28-29)6-3-10-1-4-12(22)5-2-10/h1-2,4-5,7-8H,27H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile has a molecular weight of 439.20 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)ethynyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 139236017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).