3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline

C15H16F3N3O — CID 171392147

IUPAC3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cnn(C3CCCCO3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)12-5-10(6-13(19)7-12)11-8-20-21(9-11)14-3-1-2-4-22-14/h5-9,14H,1-4,19H2
InChIKeyGZYBSDATCXEDKQ-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.85
Rot. Bonds2

About 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline

3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline (PubChem CID 171392147) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
PubChem CID171392147
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cnn(C3CCCCO3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)12-5-10(6-13(19)7-12)11-8-20-21(9-11)14-3-1-2-4-22-14/h5-9,14H,1-4,19H2
InChIKeyGZYBSDATCXEDKQ-UHFFFAOYSA-N
XLogP3.85
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline (CID 171392147) is 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline is Nc1cc(-c2cnn(C3CCCCO3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
The InChIKey is GZYBSDATCXEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)12-5-10(6-13(19)7-12)11-8-20-21(9-11)14-3-1-2-4-22-14/h5-9,14H,1-4,19H2.
What are the key properties of 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline has a molecular weight of 311.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 171392147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).