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

C8H10BrFN4O3S — CID 166414309

IUPAC3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
SMILESO=C(NCC1CN(S(=O)(=O)F)C1)c1cc(Br)[nH]n1
InChIInChI=1S/C8H10BrFN4O3S/c9-7-1-6(12-13-7)8(15)11-2-5-3-14(4-5)18(10,16)17/h1,5H,2-4H2,(H,11,15)(H,12,13)
InChIKeyOZIDPJOHJYKWKO-UHFFFAOYSA-N
MW341.16 g/mol
LogP0.05
Rot. Bonds4

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

3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride (PubChem CID 166414309) 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]methyl]azetidine-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
PubChem CID166414309
Molecular FormulaC8H10BrFN4O3S
Molecular Weight341.16 g/mol
Exact Mass339.96
IUPAC Name3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
SMILESO=C(NCC1CN(S(=O)(=O)F)C1)c1cc(Br)[nH]n1
InChIInChI=1S/C8H10BrFN4O3S/c9-7-1-6(12-13-7)8(15)11-2-5-3-14(4-5)18(10,16)17/h1,5H,2-4H2,(H,11,15)(H,12,13)
InChIKeyOZIDPJOHJYKWKO-UHFFFAOYSA-N
XLogP0.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
The IUPAC name of 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride (CID 166414309) is 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride.
What is the SMILES notation for 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
The canonical SMILES for 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride is O=C(NCC1CN(S(=O)(=O)F)C1)c1cc(Br)[nH]n1.
What is the InChIKey of 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
The InChIKey is OZIDPJOHJYKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN4O3S/c9-7-1-6(12-13-7)8(15)11-2-5-3-14(4-5)18(10,16)17/h1,5H,2-4H2,(H,11,15)(H,12,13).
What are the key properties of 3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
3-[[(5-bromo-1H-pyrazole-3-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride has a molecular weight of 341.16 g/mol, XLogP of 0.05, 4 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]methyl]azetidine-1-sulfonyl fluoride is sourced from PubChem (CID 166414309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).