2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C19H18F3N3 — CID 68722433

IUPAC2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C19H18F3N3/c1-12-3-8-17(13(2)9-12)23-10-15-11-24-25-18(15)14-4-6-16(7-5-14)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25)
InChIKeyJEKAFUXNWLDQTE-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.32
Rot. Bonds4

About 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68722433) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68722433
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C19H18F3N3/c1-12-3-8-17(13(2)9-12)23-10-15-11-24-25-18(15)14-4-6-16(7-5-14)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25)
InChIKeyJEKAFUXNWLDQTE-UHFFFAOYSA-N
XLogP5.32
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline 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 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68722433) is 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is Cc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is JEKAFUXNWLDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-12-3-8-17(13(2)9-12)23-10-15-11-24-25-18(15)14-4-6-16(7-5-14)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25).
What are the key properties of 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 345.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68722433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).