2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one

C15H15BrFN3OS — CID 90359851

IUPAC2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one
SMILESCS[C@@H]1C[C@H]1C(=O)C(C)c1cn(-c2cncc(F)c2)nc1Br
InChIInChI=1S/C15H15BrFN3OS/c1-8(14(21)11-4-13(11)22-2)12-7-20(19-15(12)16)10-3-9(17)5-18-6-10/h3,5-8,11,13H,4H2,1-2H3/t8?,11-,13-/m1/s1
InChIKeySBZKBPYHLYWTRW-AGBJPPAESA-N
MW384.27 g/mol
LogP3.59
Rot. Bonds5

About 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one

2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one (PubChem CID 90359851) has the molecular formula C15H15BrFN3OS and a molecular weight of 384.27 g/mol. Its IUPAC name is 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one.

Molecular Properties

Compound Name2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one
PubChem CID90359851
Molecular FormulaC15H15BrFN3OS
Molecular Weight384.27 g/mol
Exact Mass383.01
IUPAC Name2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one
SMILESCS[C@@H]1C[C@H]1C(=O)C(C)c1cn(-c2cncc(F)c2)nc1Br
InChIInChI=1S/C15H15BrFN3OS/c1-8(14(21)11-4-13(11)22-2)12-7-20(19-15(12)16)10-3-9(17)5-18-6-10/h3,5-8,11,13H,4H2,1-2H3/t8?,11-,13-/m1/s1
InChIKeySBZKBPYHLYWTRW-AGBJPPAESA-N
XLogP3.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one?
The IUPAC name of 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one (CID 90359851) is 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one.
What is the SMILES notation for 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one?
The canonical SMILES for 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one is CS[C@@H]1C[C@H]1C(=O)C(C)c1cn(-c2cncc(F)c2)nc1Br.
What is the InChIKey of 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one?
The InChIKey is SBZKBPYHLYWTRW-AGBJPPAESA-N. The full InChI is InChI=1S/C15H15BrFN3OS/c1-8(14(21)11-4-13(11)22-2)12-7-20(19-15(12)16)10-3-9(17)5-18-6-10/h3,5-8,11,13H,4H2,1-2H3/t8?,11-,13-/m1/s1.
What are the key properties of 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one?
2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one has a molecular weight of 384.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one is sourced from PubChem (CID 90359851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).