1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone

C13H11ClF3N3O2 — CID 67754789

IUPAC1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone
SMILESCC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1N
InChIInChI=1S/C13H11ClF3N3O2/c1-6(21)8-5-7(3-4-9(8)18)22-12-10(14)11(13(15,16)17)20(2)19-12/h3-5H,18H2,1-2H3
InChIKeyJGDOLODBLJUIQU-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.67
Rot. Bonds3

About 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone

1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone (PubChem CID 67754789) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone
PubChem CID67754789
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone
SMILESCC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1N
InChIInChI=1S/C13H11ClF3N3O2/c1-6(21)8-5-7(3-4-9(8)18)22-12-10(14)11(13(15,16)17)20(2)19-12/h3-5H,18H2,1-2H3
InChIKeyJGDOLODBLJUIQU-UHFFFAOYSA-N
XLogP3.67
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone (CID 67754789) is 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone is CC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1N.
What is the InChIKey of 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone?
The InChIKey is JGDOLODBLJUIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-6(21)8-5-7(3-4-9(8)18)22-12-10(14)11(13(15,16)17)20(2)19-12/h3-5H,18H2,1-2H3.
What are the key properties of 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone?
1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone has a molecular weight of 333.70 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone is sourced from PubChem (CID 67754789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).