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

C14H20BrFN4O2S — CID 67157991

IUPAC4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H20BrFN4O2S/c1-3-6-20-12(13(15)11(10-17)18-20)9-14(16)4-7-19(8-5-14)23(2,21)22/h3-9H2,1-2H3
InChIKeyAMKJPHDAXYTDQG-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.23
Rot. Bonds5

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

4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile (PubChem CID 67157991) has the molecular formula C14H20BrFN4O2S and a molecular weight of 407.31 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
PubChem CID67157991
Molecular FormulaC14H20BrFN4O2S
Molecular Weight407.31 g/mol
Exact Mass406.05
IUPAC Name4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H20BrFN4O2S/c1-3-6-20-12(13(15)11(10-17)18-20)9-14(16)4-7-19(8-5-14)23(2,21)22/h3-9H2,1-2H3
InChIKeyAMKJPHDAXYTDQG-UHFFFAOYSA-N
XLogP2.23
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.23
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-propylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile (CID 67157991) is 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile is CCCn1nc(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-propylpyrazole-3-carbonitrile?
The InChIKey is AMKJPHDAXYTDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN4O2S/c1-3-6-20-12(13(15)11(10-17)18-20)9-14(16)4-7-19(8-5-14)23(2,21)22/h3-9H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile?
4-bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile has a molecular weight of 407.31 g/mol, XLogP of 2.23, 5 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-propylpyrazole-3-carbonitrile is sourced from PubChem (CID 67157991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).