ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C9H13F2N3O5S — CID 104858876

IUPACethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C9H13F2N3O5S/c1-2-19-8(16)6-3-12-14-7(6)20(17,18)13-4-9(10,11)5-15/h3,13,15H,2,4-5H2,1H3,(H,12,14)
InChIKeyRYRIYBHCJIHBMF-UHFFFAOYSA-N
MW313.28 g/mol
LogP-0.51
Rot. Bonds7

About ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 104858876) has the molecular formula C9H13F2N3O5S and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID104858876
Molecular FormulaC9H13F2N3O5S
Molecular Weight313.28 g/mol
Exact Mass313.05
IUPAC Nameethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C9H13F2N3O5S/c1-2-19-8(16)6-3-12-14-7(6)20(17,18)13-4-9(10,11)5-15/h3,13,15H,2,4-5H2,1H3,(H,12,14)
InChIKeyRYRIYBHCJIHBMF-UHFFFAOYSA-N
XLogP-0.51
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 104858876) is ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is RYRIYBHCJIHBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O5S/c1-2-19-8(16)6-3-12-14-7(6)20(17,18)13-4-9(10,11)5-15/h3,13,15H,2,4-5H2,1H3,(H,12,14).
What are the key properties of ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 313.28 g/mol, XLogP of -0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 104858876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).