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

C12H12F3N3O — CID 57436894

IUPAC4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCCOc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C12H12F3N3O/c1-2-19-11-7-10(12(13,14)15)17-18(11)9-5-3-8(16)4-6-9/h3-7H,2,16H2,1H3
InChIKeyMSHYFNUMLOWTTG-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.87
Rot. Bonds3

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

4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 57436894) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID57436894
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCCOc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C12H12F3N3O/c1-2-19-11-7-10(12(13,14)15)17-18(11)9-5-3-8(16)4-6-9/h3-7H,2,16H2,1H3
InChIKeyMSHYFNUMLOWTTG-UHFFFAOYSA-N
XLogP2.87
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 57436894) is 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline is CCOc1cc(C(F)(F)F)nn1-c1ccc(N)cc1.
What is the InChIKey of 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is MSHYFNUMLOWTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-19-11-7-10(12(13,14)15)17-18(11)9-5-3-8(16)4-6-9/h3-7H,2,16H2,1H3.
What are the key properties of 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 271.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 57436894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).