3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid

C9H13F2N3O5S — CID 106168613

IUPAC3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCC(F)(F)CO)cn1
InChIInChI=1S/C9H13F2N3O5S/c10-9(11,6-15)5-13-20(18,19)7-3-12-14(4-7)2-1-8(16)17/h3-4,13,15H,1-2,5-6H2,(H,16,17)
InChIKeyORBQUAHMESLBIY-UHFFFAOYSA-N
MW313.28 g/mol
LogP-0.74
Rot. Bonds8

About 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 106168613) has the molecular formula C9H13F2N3O5S and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID106168613
Molecular FormulaC9H13F2N3O5S
Molecular Weight313.28 g/mol
Exact Mass313.05
IUPAC Name3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCC(F)(F)CO)cn1
InChIInChI=1S/C9H13F2N3O5S/c10-9(11,6-15)5-13-20(18,19)7-3-12-14(4-7)2-1-8(16)17/h3-4,13,15H,1-2,5-6H2,(H,16,17)
InChIKeyORBQUAHMESLBIY-UHFFFAOYSA-N
XLogP-0.74
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 106168613) is 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)NCC(F)(F)CO)cn1.
What is the InChIKey of 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is ORBQUAHMESLBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O5S/c10-9(11,6-15)5-13-20(18,19)7-3-12-14(4-7)2-1-8(16)17/h3-4,13,15H,1-2,5-6H2,(H,16,17).
What are the key properties of 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 313.28 g/mol, XLogP of -0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 106168613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).