4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol

C17H14F3N3O — CID 136639545

IUPAC4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)ccc1O
InChIInChI=1S/C17H14F3N3O/c1-10-8-11(2-7-15(10)24)14-9-16(17(18,19)20)22-23(14)13-5-3-12(21)4-6-13/h2-9,24H,21H2,1H3
InChIKeyUWCSQMXBIFWYDK-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.15
Rot. Bonds2

About 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol

4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol (PubChem CID 136639545) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
PubChem CID136639545
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)ccc1O
InChIInChI=1S/C17H14F3N3O/c1-10-8-11(2-7-15(10)24)14-9-16(17(18,19)20)22-23(14)13-5-3-12(21)4-6-13/h2-9,24H,21H2,1H3
InChIKeyUWCSQMXBIFWYDK-UHFFFAOYSA-N
XLogP4.15
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol?
The IUPAC name of 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol (CID 136639545) is 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol.
What is the SMILES notation for 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol?
The canonical SMILES for 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)ccc1O.
What is the InChIKey of 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol?
The InChIKey is UWCSQMXBIFWYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-10-8-11(2-7-15(10)24)14-9-16(17(18,19)20)22-23(14)13-5-3-12(21)4-6-13/h2-9,24H,21H2,1H3.
What are the key properties of 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol?
4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol has a molecular weight of 333.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol is sourced from PubChem (CID 136639545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).