4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid

C16H15ClF3N3O4S — CID 166343328

IUPAC4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1S(=O)(=O)NC1(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O4S/c1-8-13(12(14(24)25)23(2)21-8)28(26,27)22-15(5-6-15)10-7-9(16(18,19)20)3-4-11(10)17/h3-4,7,22H,5-6H2,1-2H3,(H,24,25)
InChIKeyXVDRSGIHOSIUPH-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.07
Rot. Bonds5

About 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid

4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid (PubChem CID 166343328) has the molecular formula C16H15ClF3N3O4S and a molecular weight of 437.83 g/mol. Its IUPAC name is 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid
PubChem CID166343328
Molecular FormulaC16H15ClF3N3O4S
Molecular Weight437.83 g/mol
Exact Mass437.04
IUPAC Name4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1S(=O)(=O)NC1(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O4S/c1-8-13(12(14(24)25)23(2)21-8)28(26,27)22-15(5-6-15)10-7-9(16(18,19)20)3-4-11(10)17/h3-4,7,22H,5-6H2,1-2H3,(H,24,25)
InChIKeyXVDRSGIHOSIUPH-UHFFFAOYSA-N
XLogP3.07
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid (CID 166343328) is 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid is Cc1nn(C)c(C(=O)O)c1S(=O)(=O)NC1(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid?
The InChIKey is XVDRSGIHOSIUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S/c1-8-13(12(14(24)25)23(2)21-8)28(26,27)22-15(5-6-15)10-7-9(16(18,19)20)3-4-11(10)17/h3-4,7,22H,5-6H2,1-2H3,(H,24,25).
What are the key properties of 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid?
4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid has a molecular weight of 437.83 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]sulfamoyl]-1,3-dimethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).