4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid

C13H13F2N3O4S — CID 167939833

IUPAC4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)ccc1C(=O)O
InChIInChI=1S/C13H13F2N3O4S/c1-6-5-8(3-4-9(6)13(19)20)23(21,22)18-10-7(2)16-17-11(10)12(14)15/h3-5,12,18H,1-2H3,(H,16,17)(H,19,20)
InChIKeyRSWJDLMNQFAMFX-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.46
Rot. Bonds5

About 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid

4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 167939833) has the molecular formula C13H13F2N3O4S and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID167939833
Molecular FormulaC13H13F2N3O4S
Molecular Weight345.33 g/mol
Exact Mass345.06
IUPAC Name4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)ccc1C(=O)O
InChIInChI=1S/C13H13F2N3O4S/c1-6-5-8(3-4-9(6)13(19)20)23(21,22)18-10-7(2)16-17-11(10)12(14)15/h3-5,12,18H,1-2H3,(H,16,17)(H,19,20)
InChIKeyRSWJDLMNQFAMFX-UHFFFAOYSA-N
XLogP2.46
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617545
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)sulfamoyl]benzoic acid
CID 136549038
4-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-fluorobenzenesulfonamide
CID 82844313
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 107089976
2-chloro-4-[[3-(difluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 71870168
2-methoxy-5-(1H-pyrazol-5-ylsulfamoyl)benzoic acid
CID 61394386
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 43547574
N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 43547799
2-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzamide
CID 63820783
3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 60603862

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid (CID 167939833) is 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid is Cc1cc(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)ccc1C(=O)O.
What is the InChIKey of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is RSWJDLMNQFAMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O4S/c1-6-5-8(3-4-9(6)13(19)20)23(21,22)18-10-7(2)16-17-11(10)12(14)15/h3-5,12,18H,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 345.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 167939833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).