2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile

C18H12ClF3N4 — CID 68721791

IUPAC2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C18H12ClF3N4/c19-16-7-15(6-3-12(16)8-23)24-9-13-10-25-26-17(13)11-1-4-14(5-2-11)18(20,21)22/h1-7,10,24H,9H2,(H,25,26)
InChIKeyWLYCFLPAJHOBLC-UHFFFAOYSA-N
MW376.77 g/mol
LogP5.23
Rot. Bonds4

About 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile

2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile (PubChem CID 68721791) has the molecular formula C18H12ClF3N4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile
PubChem CID68721791
Molecular FormulaC18H12ClF3N4
Molecular Weight376.77 g/mol
Exact Mass376.07
IUPAC Name2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C18H12ClF3N4/c19-16-7-15(6-3-12(16)8-23)24-9-13-10-25-26-17(13)11-1-4-14(5-2-11)18(20,21)22/h1-7,10,24H,9H2,(H,25,26)
InChIKeyWLYCFLPAJHOBLC-UHFFFAOYSA-N
XLogP5.23
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile (CID 68721791) is 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile is N#Cc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile?
The InChIKey is WLYCFLPAJHOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4/c19-16-7-15(6-3-12(16)8-23)24-9-13-10-25-26-17(13)11-1-4-14(5-2-11)18(20,21)22/h1-7,10,24H,9H2,(H,25,26).
What are the key properties of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile?
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile has a molecular weight of 376.77 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 68721791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).