4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H10F3N3 — CID 132586087

IUPAC4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCc1cn(-c2ccc(N)cc2)nc1C(F)(F)F
InChIInChI=1S/C11H10F3N3/c1-7-6-17(16-10(7)11(12,13)14)9-4-2-8(15)3-5-9/h2-6H,15H2,1H3
InChIKeyLYDUXJGEVWYSAO-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.78
Rot. Bonds1

About 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 132586087) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID132586087
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCc1cn(-c2ccc(N)cc2)nc1C(F)(F)F
InChIInChI=1S/C11H10F3N3/c1-7-6-17(16-10(7)11(12,13)14)9-4-2-8(15)3-5-9/h2-6H,15H2,1H3
InChIKeyLYDUXJGEVWYSAO-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 132586087) is 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is Cc1cn(-c2ccc(N)cc2)nc1C(F)(F)F.
What is the InChIKey of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is LYDUXJGEVWYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-7-6-17(16-10(7)11(12,13)14)9-4-2-8(15)3-5-9/h2-6H,15H2,1H3.
What are the key properties of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 241.22 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 132586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).