3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline

C13H14F3N3O — CID 80748030

IUPAC3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCC(C)Oc1cc(N)cc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H14F3N3O/c1-8(2)20-11-6-9(17)5-10(7-11)19-4-3-12(18-19)13(14,15)16/h3-8H,17H2,1-2H3
InChIKeyAKLHODLLXPEAQJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.26
Rot. Bonds3

About 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline

3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 80748030) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID80748030
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCC(C)Oc1cc(N)cc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H14F3N3O/c1-8(2)20-11-6-9(17)5-10(7-11)19-4-3-12(18-19)13(14,15)16/h3-8H,17H2,1-2H3
InChIKeyAKLHODLLXPEAQJ-UHFFFAOYSA-N
XLogP3.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 45791109
CID 45791109
CID 24888466
CID 24888466
CID 80749408
CID 80749408
CID 134373203
CID 134373203
CID 21593749
CID 21593749
CID 130309462
CID 130309462
CID 1505420
CID 1505420
CID 19627211
CID 19627211
CID 45792003
CID 45792003
CID 21812825
CID 21812825
CID 54518922
CID 54518922
CID 19626857
CID 19626857

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 80748030) is 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline is CC(C)Oc1cc(N)cc(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is AKLHODLLXPEAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8(2)20-11-6-9(17)5-10(7-11)19-4-3-12(18-19)13(14,15)16/h3-8H,17H2,1-2H3.
What are the key properties of 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 285.27 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-5-[3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 80748030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).