3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline

C12H11ClF3N3O — CID 23139451

IUPAC3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H11ClF3N3O/c1-19-10(9(13)11(18-19)12(14,15)16)7-5-6(17)3-4-8(7)20-2/h3-5H,17H2,1-2H3
InChIKeySPMLLEOEHQUHDR-UHFFFAOYSA-N
MW305.69 g/mol
LogP3.35
Rot. Bonds2

About 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline

3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline (PubChem CID 23139451) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline
PubChem CID23139451
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H11ClF3N3O/c1-19-10(9(13)11(18-19)12(14,15)16)7-5-6(17)3-4-8(7)20-2/h3-5H,17H2,1-2H3
InChIKeySPMLLEOEHQUHDR-UHFFFAOYSA-N
XLogP3.35
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 53.35
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-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
The IUPAC name of 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline (CID 23139451) is 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline.
What is the SMILES notation for 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
The canonical SMILES for 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline is COc1ccc(N)cc1-c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
The InChIKey is SPMLLEOEHQUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c1-19-10(9(13)11(18-19)12(14,15)16)7-5-6(17)3-4-8(7)20-2/h3-5H,17H2,1-2H3.
What are the key properties of 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline?
3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline has a molecular weight of 305.69 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyaniline is sourced from PubChem (CID 23139451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).