1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride

C17H15ClF3N3O2S — CID 162666939

IUPAC1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N)c2-c2ccccc2)cc1.Cl
InChIInChI=1S/C17H14F3N3O2S.ClH/c1-26(24,25)13-9-7-12(8-10-13)23-15(11-5-3-2-4-6-11)14(21)16(22-23)17(18,19)20;/h2-10H,21H2,1H3;1H
InChIKeyOPJZICKTIVDIDI-UHFFFAOYSA-N
MW417.84 g/mol
LogP3.97
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride

1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride (PubChem CID 162666939) has the molecular formula C17H15ClF3N3O2S and a molecular weight of 417.84 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
PubChem CID162666939
Molecular FormulaC17H15ClF3N3O2S
Molecular Weight417.84 g/mol
Exact Mass417.05
IUPAC Name1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N)c2-c2ccccc2)cc1.Cl
InChIInChI=1S/C17H14F3N3O2S.ClH/c1-26(24,25)13-9-7-12(8-10-13)23-15(11-5-3-2-4-6-11)14(21)16(22-23)17(18,19)20;/h2-10H,21H2,1H3;1H
InChIKeyOPJZICKTIVDIDI-UHFFFAOYSA-N
XLogP3.97
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride?
The IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride (CID 162666939) is 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N)c2-c2ccccc2)cc1.Cl.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride?
The InChIKey is OPJZICKTIVDIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.ClH/c1-26(24,25)13-9-7-12(8-10-13)23-15(11-5-3-2-4-6-11)14(21)16(22-23)17(18,19)20;/h2-10H,21H2,1H3;1H.
What are the key properties of 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride?
1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride has a molecular weight of 417.84 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride is sourced from PubChem (CID 162666939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).