4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H10F3N3 — CID 19616585

IUPAC4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C11H10F3N3/c1-7-6-10(11(12,13)14)16-17(7)9-4-2-8(15)3-5-9/h2-6H,15H2,1H3
InChIKeyHSVCQAYJONFPLU-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.78
Rot. Bonds1

About 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 19616585) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID19616585
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C11H10F3N3/c1-7-6-10(11(12,13)14)16-17(7)9-4-2-8(15)3-5-9/h2-6H,15H2,1H3
InChIKeyHSVCQAYJONFPLU-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 19616585) is 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is Cc1cc(C(F)(F)F)nn1-c1ccc(N)cc1.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is HSVCQAYJONFPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c1-7-6-10(11(12,13)14)16-17(7)9-4-2-8(15)3-5-9/h2-6H,15H2,1H3.
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 19616585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).