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

C22H24F3N3 — CID 166932592

IUPAC4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline
SMILESCCCCC(Nc1ccc(C)cc1)c1ccc(C2=NN=C(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H24F3N3/c1-3-4-5-19(26-18-12-6-15(2)7-13-18)16-8-10-17(11-9-16)20-14-21(28-27-20)22(23,24)25/h6-13,19,26H,3-5,14H2,1-2H3
InChIKeyRWAUKZOHLIYYLY-UHFFFAOYSA-N
MW387.45 g/mol
LogP6.45
Rot. Bonds7

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

4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline (PubChem CID 166932592) has the molecular formula C22H24F3N3 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline
PubChem CID166932592
Molecular FormulaC22H24F3N3
Molecular Weight387.45 g/mol
Exact Mass387.19
IUPAC Name4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline
SMILESCCCCC(Nc1ccc(C)cc1)c1ccc(C2=NN=C(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H24F3N3/c1-3-4-5-19(26-18-12-6-15(2)7-13-18)16-8-10-17(11-9-16)20-14-21(28-27-20)22(23,24)25/h6-13,19,26H,3-5,14H2,1-2H3
InChIKeyRWAUKZOHLIYYLY-UHFFFAOYSA-N
XLogP6.45
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline?
The IUPAC name of 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline (CID 166932592) is 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline.
What is the SMILES notation for 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline?
The canonical SMILES for 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline is CCCCC(Nc1ccc(C)cc1)c1ccc(C2=NN=C(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline?
The InChIKey is RWAUKZOHLIYYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3/c1-3-4-5-19(26-18-12-6-15(2)7-13-18)16-8-10-17(11-9-16)20-14-21(28-27-20)22(23,24)25/h6-13,19,26H,3-5,14H2,1-2H3.
What are the key properties of 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline?
4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline has a molecular weight of 387.45 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]pentyl]aniline is sourced from PubChem (CID 166932592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).