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

C20H11Cl2F3N4 — CID 139236012

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile
SMILESCc1ccc(C#Cc2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)cc1
InChIInChI=1S/C20H11Cl2F3N4/c1-11-2-4-12(5-3-11)6-7-14-17(10-26)28-29(19(14)27)18-15(21)8-13(9-16(18)22)20(23,24)25/h2-5,8-9H,27H2,1H3
InChIKeyDQLKHNOPUSRCHH-UHFFFAOYSA-N
MW435.24 g/mol
LogP5.36
Rot. Bonds1

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile (PubChem CID 139236012) has the molecular formula C20H11Cl2F3N4 and a molecular weight of 435.24 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile
PubChem CID139236012
Molecular FormulaC20H11Cl2F3N4
Molecular Weight435.24 g/mol
Exact Mass434.03
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile
SMILESCc1ccc(C#Cc2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)cc1
InChIInChI=1S/C20H11Cl2F3N4/c1-11-2-4-12(5-3-11)6-7-14-17(10-26)28-29(19(14)27)18-15(21)8-13(9-16(18)22)20(23,24)25/h2-5,8-9H,27H2,1H3
InChIKeyDQLKHNOPUSRCHH-UHFFFAOYSA-N
XLogP5.36
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.24
LogP ≤ 55.36
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-methylphenyl)ethynyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile (CID 139236012) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile is Cc1ccc(C#Cc2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)cc1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile?
The InChIKey is DQLKHNOPUSRCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N4/c1-11-2-4-12(5-3-11)6-7-14-17(10-26)28-29(19(14)27)18-15(21)8-13(9-16(18)22)20(23,24)25/h2-5,8-9H,27H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile has a molecular weight of 435.24 g/mol, XLogP of 5.36, 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-methylphenyl)ethynyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 139236012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).