[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate

C17H14F3N3O5S2 — CID 138965686

IUPAC[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIInChI=1S/C17H14F3N3O5S2/c1-29(24,25)28-15-14(11-5-3-2-4-6-11)23(22-16(15)17(18,19)20)12-7-9-13(10-8-12)30(21,26)27/h2-10H,1H3,(H2,21,26,27)
InChIKeyDRQHYFMZEFLOOP-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.54
Rot. Bonds5

About [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate

[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate (PubChem CID 138965686) has the molecular formula C17H14F3N3O5S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate.

Molecular Properties

Compound Name[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate
PubChem CID138965686
Molecular FormulaC17H14F3N3O5S2
Molecular Weight461.44 g/mol
Exact Mass461.03
IUPAC Name[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIInChI=1S/C17H14F3N3O5S2/c1-29(24,25)28-15-14(11-5-3-2-4-6-11)23(22-16(15)17(18,19)20)12-7-9-13(10-8-12)30(21,26)27/h2-10H,1H3,(H2,21,26,27)
InChIKeyDRQHYFMZEFLOOP-UHFFFAOYSA-N
XLogP2.54
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 6426663
CID 6426663
CID 9841276
CID 9841276
CID 10524857
CID 10524857
CID 10738721
CID 10738721
CID 135532444
CID 135532444
CID 129850425
CID 129850425
CID 162404437
CID 162404437
CID 12082822
CID 12082822
CID 22315655
CID 22315655
CID 54345415
CID 54345415
CID 54539717
CID 54539717
CID 54770507
CID 54770507

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate?
The IUPAC name of [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate (CID 138965686) is [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate.
What is the SMILES notation for [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate?
The canonical SMILES for [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate is CS(=O)(=O)Oc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1.
What is the InChIKey of [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate?
The InChIKey is DRQHYFMZEFLOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S2/c1-29(24,25)28-15-14(11-5-3-2-4-6-11)23(22-16(15)17(18,19)20)12-7-9-13(10-8-12)30(21,26)27/h2-10H,1H3,(H2,21,26,27).
What are the key properties of [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate?
[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate has a molecular weight of 461.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl] methanesulfonate is sourced from PubChem (CID 138965686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).