3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride

C8H10BrFN4O3S — CID 166419831

IUPAC3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride
SMILESO=C(NC1CCN(S(=O)(=O)F)C1)c1cc(Br)[nH]n1
InChIInChI=1S/C8H10BrFN4O3S/c9-7-3-6(12-13-7)8(15)11-5-1-2-14(4-5)18(10,16)17/h3,5H,1-2,4H2,(H,11,15)(H,12,13)
InChIKeyYFGHOPQCVBSTQX-UHFFFAOYSA-N
MW341.16 g/mol
LogP0.19
Rot. Bonds3

About 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride

3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride (PubChem CID 166419831) has the molecular formula C8H10BrFN4O3S and a molecular weight of 341.16 g/mol. Its IUPAC name is 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride
PubChem CID166419831
Molecular FormulaC8H10BrFN4O3S
Molecular Weight341.16 g/mol
Exact Mass339.96
IUPAC Name3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride
SMILESO=C(NC1CCN(S(=O)(=O)F)C1)c1cc(Br)[nH]n1
InChIInChI=1S/C8H10BrFN4O3S/c9-7-3-6(12-13-7)8(15)11-5-1-2-14(4-5)18(10,16)17/h3,5H,1-2,4H2,(H,11,15)(H,12,13)
InChIKeyYFGHOPQCVBSTQX-UHFFFAOYSA-N
XLogP0.19
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2H-pyrazole-3-carboxylic acid methylamide
CID 76963830
US10022354, Example 205
CID 121271035
Cyclaniliprole metabolite (YT-1327)
CID 165363159
[3-Bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite
CID 145062452
[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone
CID 166368671
3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
CID 166414309
5-bromo-N-[(2S)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide
CID 125419499
5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide
CID 125419500
5-bromo-N-[2-(ethylsulfonylamino)ethyl]-1H-pyrazole-3-carboxamide
CID 125421670
5-bromo-N-(1-cyanobutan-2-yl)-1H-pyrazole-3-carboxamide
CID 126802170
5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide
CID 130627865
5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide
CID 130637210

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride?
The IUPAC name of 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride (CID 166419831) is 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride.
What is the SMILES notation for 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride?
The canonical SMILES for 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride is O=C(NC1CCN(S(=O)(=O)F)C1)c1cc(Br)[nH]n1.
What is the InChIKey of 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride?
The InChIKey is YFGHOPQCVBSTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN4O3S/c9-7-3-6(12-13-7)8(15)11-5-1-2-14(4-5)18(10,16)17/h3,5H,1-2,4H2,(H,11,15)(H,12,13).
What are the key properties of 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride?
3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride has a molecular weight of 341.16 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-pyrazole-3-carbonyl)amino]pyrrolidine-1-sulfonyl fluoride is sourced from PubChem (CID 166419831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).