3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid

C16H12F3N3O4S2 — CID 60531803

IUPAC3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)sc1C(=O)O
InChIInChI=1S/C16H12F3N3O4S2/c1-9-7-13(27-14(9)15(23)24)28(25,26)21-11-8-10(16(17,18)19)3-4-12(11)22-6-2-5-20-22/h2-8,21H,1H3,(H,23,24)
InChIKeyYCKICDHEGJSJFR-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.76
Rot. Bonds5

About 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid

3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 60531803) has the molecular formula C16H12F3N3O4S2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID60531803
Molecular FormulaC16H12F3N3O4S2
Molecular Weight431.42 g/mol
Exact Mass431.02
IUPAC Name3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)sc1C(=O)O
InChIInChI=1S/C16H12F3N3O4S2/c1-9-7-13(27-14(9)15(23)24)28(25,26)21-11-8-10(16(17,18)19)3-4-12(11)22-6-2-5-20-22/h2-8,21H,1H3,(H,23,24)
InChIKeyYCKICDHEGJSJFR-UHFFFAOYSA-N
XLogP3.76
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid (CID 60531803) is 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is YCKICDHEGJSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S2/c1-9-7-13(27-14(9)15(23)24)28(25,26)21-11-8-10(16(17,18)19)3-4-12(11)22-6-2-5-20-22/h2-8,21H,1H3,(H,23,24).
What are the key properties of 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid?
3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60531803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).