2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

C17H14F3N3 — CID 89423560

IUPAC2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1N
InChIInChI=1S/C17H14F3N3/c1-11-7-8-12(9-14(11)21)15-10-16(17(18,19)20)22-23(15)13-5-3-2-4-6-13/h2-10H,21H2,1H3
InChIKeyXKUYNEOZCMESGX-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.45
Rot. Bonds2

About 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (PubChem CID 89423560) has the molecular formula C17H14F3N3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
PubChem CID89423560
Molecular FormulaC17H14F3N3
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1N
InChIInChI=1S/C17H14F3N3/c1-11-7-8-12(9-14(11)21)15-10-16(17(18,19)20)22-23(15)13-5-3-2-4-6-13/h2-10H,21H2,1H3
InChIKeyXKUYNEOZCMESGX-UHFFFAOYSA-N
XLogP4.45
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The IUPAC name of 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (CID 89423560) is 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The canonical SMILES for 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1N.
What is the InChIKey of 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The InChIKey is XKUYNEOZCMESGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3/c1-11-7-8-12(9-14(11)21)15-10-16(17(18,19)20)22-23(15)13-5-3-2-4-6-13/h2-10H,21H2,1H3.
What are the key properties of 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline has a molecular weight of 317.31 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is sourced from PubChem (CID 89423560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).