2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid

C14H14F3N3O4S — CID 50959406

IUPAC2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O4S/c1-8-13(9(2)20(18-8)7-12(21)22)19-25(23,24)11-5-3-4-10(6-11)14(15,16)17/h3-6,19H,7H2,1-2H3,(H,21,22)
InChIKeyLAVRPVZUADOOPZ-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.40
Rot. Bonds5

About 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid

2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid (PubChem CID 50959406) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid
PubChem CID50959406
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O4S/c1-8-13(9(2)20(18-8)7-12(21)22)19-25(23,24)11-5-3-4-10(6-11)14(15,16)17/h3-6,19H,7H2,1-2H3,(H,21,22)
InChIKeyLAVRPVZUADOOPZ-UHFFFAOYSA-N
XLogP2.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 46997775
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71807329
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
N-(5-methyl-1,2-oxazol-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 8519021
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
CID 159246113
N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 139864536
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid (CID 50959406) is 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid?
The InChIKey is LAVRPVZUADOOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-8-13(9(2)20(18-8)7-12(21)22)19-25(23,24)11-5-3-4-10(6-11)14(15,16)17/h3-6,19H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid?
2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid has a molecular weight of 377.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 50959406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).