2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C19H18F3N3 — CID 68720559

IUPAC2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C19H18F3N3/c1-12-4-3-5-17(13(12)2)23-10-15-11-24-25-18(15)14-6-8-16(9-7-14)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25)
InChIKeyKFNGRFLOUZKTIZ-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.32
Rot. Bonds4

About 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68720559) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68720559
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C19H18F3N3/c1-12-4-3-5-17(13(12)2)23-10-15-11-24-25-18(15)14-6-8-16(9-7-14)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25)
InChIKeyKFNGRFLOUZKTIZ-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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68720559) is 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is Cc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is KFNGRFLOUZKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-12-4-3-5-17(13(12)2)23-10-15-11-24-25-18(15)14-6-8-16(9-7-14)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25).
What are the key properties of 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
2,3-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 2,3-dimethyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68720559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).