2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline

C13H13ClF3N3O2S — CID 171916797

IUPAC2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline
SMILESCC(C)S(=O)(=O)n1cc(-c2cc(Cl)c(N)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13ClF3N3O2S/c1-7(2)23(21,22)20-6-9(5-19-20)8-3-10(13(15,16)17)12(18)11(14)4-8/h3-7H,18H2,1-2H3
InChIKeyVINDQMWTNHVJRL-UHFFFAOYSA-N
MW367.78 g/mol
LogP3.39
Rot. Bonds3

About 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline

2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline (PubChem CID 171916797) has the molecular formula C13H13ClF3N3O2S and a molecular weight of 367.78 g/mol. Its IUPAC name is 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline
PubChem CID171916797
Molecular FormulaC13H13ClF3N3O2S
Molecular Weight367.78 g/mol
Exact Mass367.04
IUPAC Name2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline
SMILESCC(C)S(=O)(=O)n1cc(-c2cc(Cl)c(N)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13ClF3N3O2S/c1-7(2)23(21,22)20-6-9(5-19-20)8-3-10(13(15,16)17)12(18)11(14)4-8/h3-7H,18H2,1-2H3
InChIKeyVINDQMWTNHVJRL-UHFFFAOYSA-N
XLogP3.39
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.39
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 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline (CID 171916797) is 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline is CC(C)S(=O)(=O)n1cc(-c2cc(Cl)c(N)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline?
The InChIKey is VINDQMWTNHVJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2S/c1-7(2)23(21,22)20-6-9(5-19-20)8-3-10(13(15,16)17)12(18)11(14)4-8/h3-7H,18H2,1-2H3.
What are the key properties of 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline?
2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline has a molecular weight of 367.78 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-propan-2-ylsulfonylpyrazol-4-yl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 171916797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).