4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid

C8H11F2N3O5S — CID 106168698

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C8H11F2N3O5S/c1-4-6(5(7(15)16)13-12-4)19(17,18)11-2-8(9,10)3-14/h11,14H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyUPJISWSQZMSXLO-UHFFFAOYSA-N
MW299.26 g/mol
LogP-0.68
Rot. Bonds6

About 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid

4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 106168698) has the molecular formula C8H11F2N3O5S and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID106168698
Molecular FormulaC8H11F2N3O5S
Molecular Weight299.26 g/mol
Exact Mass299.04
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C8H11F2N3O5S/c1-4-6(5(7(15)16)13-12-4)19(17,18)11-2-8(9,10)3-14/h11,14H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyUPJISWSQZMSXLO-UHFFFAOYSA-N
XLogP-0.68
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(chlorosulfonyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 53621968
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 64262639
5-methyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64263005
4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 64263229
4-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 64263230
5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64263240
5-methyl-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64263421
5-methyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64263632
5-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64263812
5-methyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64264397
5-methyl-4-[methyl(3,3,3-trifluoropropyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 65533453
3-(hydroxymethyl)-5-methyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-sulfonamide
CID 65740924

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 106168698) is 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is UPJISWSQZMSXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O5S/c1-4-6(5(7(15)16)13-12-4)19(17,18)11-2-8(9,10)3-14/h11,14H,2-3H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 299.26 g/mol, XLogP of -0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 106168698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).