4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

C12H16BrFN4O2S — CID 67157592

IUPAC4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H16BrFN4O2S/c1-17-10(11(13)9(8-15)16-17)7-12(14)3-5-18(6-4-12)21(2,19)20/h3-7H2,1-2H3
InChIKeyRDQMYKRZJCUION-UHFFFAOYSA-N
MW379.26 g/mol
LogP1.36
Rot. Bonds3

About 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 67157592) has the molecular formula C12H16BrFN4O2S and a molecular weight of 379.26 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID67157592
Molecular FormulaC12H16BrFN4O2S
Molecular Weight379.26 g/mol
Exact Mass378.02
IUPAC Name4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H16BrFN4O2S/c1-17-10(11(13)9(8-15)16-17)7-12(14)3-5-18(6-4-12)21(2,19)20/h3-7H2,1-2H3
InChIKeyRDQMYKRZJCUION-UHFFFAOYSA-N
XLogP1.36
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 67157592) is 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)c(Br)c1CC1(F)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is RDQMYKRZJCUION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN4O2S/c1-17-10(11(13)9(8-15)16-17)7-12(14)3-5-18(6-4-12)21(2,19)20/h3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 379.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 67157592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).