2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile

C20H10ClF3N4 — CID 70683560

IUPAC2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H10ClF3N4/c21-15-8-6-14(7-9-15)18-17(10-13(11-25)12-26)19(20(22,23)24)27-28(18)16-4-2-1-3-5-16/h1-10H
InChIKeyHIZHSGYULNVIOT-UHFFFAOYSA-N
MW398.78 g/mol
LogP5.64
Rot. Bonds3

About 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile

2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 70683560) has the molecular formula C20H10ClF3N4 and a molecular weight of 398.78 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID70683560
Molecular FormulaC20H10ClF3N4
Molecular Weight398.78 g/mol
Exact Mass398.05
IUPAC Name2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H10ClF3N4/c21-15-8-6-14(7-9-15)18-17(10-13(11-25)12-26)19(20(22,23)24)27-28(18)16-4-2-1-3-5-16/h1-10H
InChIKeyHIZHSGYULNVIOT-UHFFFAOYSA-N
XLogP5.64
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.78
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 70683560) is 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is HIZHSGYULNVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF3N4/c21-15-8-6-14(7-9-15)18-17(10-13(11-25)12-26)19(20(22,23)24)27-28(18)16-4-2-1-3-5-16/h1-10H.
What are the key properties of 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 398.78 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 70683560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).