methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C18H14F3N3O4S — CID 22315646

IUPACmethyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-28-17(25)12-4-2-11(3-5-12)15-10-16(18(19,20)21)23-24(15)13-6-8-14(9-7-13)29(22,26)27/h2-10H,1H3,(H2,22,26,27)
InChIKeyAUACEYSPFQLYBF-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.99
Rot. Bonds4

About methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 22315646) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID22315646
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Namemethyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H14F3N3O4S/c1-28-17(25)12-4-2-11(3-5-12)15-10-16(18(19,20)21)23-24(15)13-6-8-14(9-7-13)29(22,26)27/h2-10H,1H3,(H2,22,26,27)
InChIKeyAUACEYSPFQLYBF-UHFFFAOYSA-N
XLogP2.99
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53319031
ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxylate
CID 53320110
[5-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate
CID 71461641
Methyl 3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76311014
Methyl 3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76325547
Methyl 3-phenyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76329099
2-Morpholin-4-ylethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155513887
3-Morpholin-4-ylpropyl 1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 155522446
3-Morpholin-4-ylpropyl 5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155536282
3-Morpholin-4-ylpropyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 155537808

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 22315646) is methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is AUACEYSPFQLYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-28-17(25)12-4-2-11(3-5-12)15-10-16(18(19,20)21)23-24(15)13-6-8-14(9-7-13)29(22,26)27/h2-10H,1H3,(H2,22,26,27).
What are the key properties of methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 425.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 22315646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).