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

C19H9Cl2F3N4 — CID 56995992

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccccc1
InChIInChI=1S/C19H9Cl2F3N4/c20-14-8-12(19(22,23)24)9-15(21)17(14)28-18(26)13(16(10-25)27-28)7-6-11-4-2-1-3-5-11/h1-5,8-9H,26H2
InChIKeySUYJNUYVWNXWCK-UHFFFAOYSA-N
MW421.21 g/mol
LogP5.05
Rot. Bonds1

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile (PubChem CID 56995992) has the molecular formula C19H9Cl2F3N4 and a molecular weight of 421.21 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile
PubChem CID56995992
Molecular FormulaC19H9Cl2F3N4
Molecular Weight421.21 g/mol
Exact Mass420.02
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccccc1
InChIInChI=1S/C19H9Cl2F3N4/c20-14-8-12(19(22,23)24)9-15(21)17(14)28-18(26)13(16(10-25)27-28)7-6-11-4-2-1-3-5-11/h1-5,8-9H,26H2
InChIKeySUYJNUYVWNXWCK-UHFFFAOYSA-N
XLogP5.05
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.21
LogP ≤ 55.05
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-phenylethynyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile (CID 56995992) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#Cc1ccccc1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile?
The InChIKey is SUYJNUYVWNXWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N4/c20-14-8-12(19(22,23)24)9-15(21)17(14)28-18(26)13(16(10-25)27-28)7-6-11-4-2-1-3-5-11/h1-5,8-9H,26H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile has a molecular weight of 421.21 g/mol, XLogP of 5.05, 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-phenylethynyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 56995992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).