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

C19H8Cl3F3N4 — CID 139236018

IUPAC5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C19H8Cl3F3N4/c20-12-4-1-10(2-5-12)3-6-13-16(9-26)28-29(18(13)27)17-14(21)7-11(8-15(17)22)19(23,24)25/h1-2,4-5,7-8H,27H2
InChIKeyALWVDYWIPLLNEL-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.70
Rot. Bonds1

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

5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 139236018) has the molecular formula C19H8Cl3F3N4 and a molecular weight of 455.65 g/mol. Its IUPAC name is 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID139236018
Molecular FormulaC19H8Cl3F3N4
Molecular Weight455.65 g/mol
Exact Mass453.98
IUPAC Name5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C19H8Cl3F3N4/c20-12-4-1-10(2-5-12)3-6-13-16(9-26)28-29(18(13)27)17-14(21)7-11(8-15(17)22)19(23,24)25/h1-2,4-5,7-8H,27H2
InChIKeyALWVDYWIPLLNEL-UHFFFAOYSA-N
XLogP5.70
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.70
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-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 139236018) is 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccc(Cl)cc1.
What is the InChIKey of 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is ALWVDYWIPLLNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl3F3N4/c20-12-4-1-10(2-5-12)3-6-13-16(9-26)28-29(18(13)27)17-14(21)7-11(8-15(17)22)19(23,24)25/h1-2,4-5,7-8H,27H2.
What are the key properties of 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 455.65 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(4-chlorophenyl)ethynyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 139236018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).