4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid

C12H13F2N3O5S — CID 146131001

IUPAC4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NCc1ccn(CC(F)F)n1
InChIInChI=1S/C12H13F2N3O5S/c1-7-10(4-9(22-7)12(18)19)23(20,21)15-5-8-2-3-17(16-8)6-11(13)14/h2-4,11,15H,5-6H2,1H3,(H,18,19)
InChIKeyLVVFECJJFKKCBG-UHFFFAOYSA-N
MW349.32 g/mol
LogP1.23
Rot. Bonds7

About 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid

4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 146131001) has the molecular formula C12H13F2N3O5S and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID146131001
Molecular FormulaC12H13F2N3O5S
Molecular Weight349.32 g/mol
Exact Mass349.05
IUPAC Name4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NCc1ccn(CC(F)F)n1
InChIInChI=1S/C12H13F2N3O5S/c1-7-10(4-9(22-7)12(18)19)23(20,21)15-5-8-2-3-17(16-8)6-11(13)14/h2-4,11,15H,5-6H2,1H3,(H,18,19)
InChIKeyLVVFECJJFKKCBG-UHFFFAOYSA-N
XLogP1.23
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid (CID 146131001) is 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1S(=O)(=O)NCc1ccn(CC(F)F)n1.
What is the InChIKey of 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is LVVFECJJFKKCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O5S/c1-7-10(4-9(22-7)12(18)19)23(20,21)15-5-8-2-3-17(16-8)6-11(13)14/h2-4,11,15H,5-6H2,1H3,(H,18,19).
What are the key properties of 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 146131001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).