5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile

C13H16BrFN4O — CID 67157763

IUPAC5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile
SMILESCC(=O)N1CCC(F)(Cc2c(Br)c(C#N)nn2C)CC1
InChIInChI=1S/C13H16BrFN4O/c1-9(20)19-5-3-13(15,4-6-19)7-11-12(14)10(8-16)17-18(11)2/h3-7H2,1-2H3
InChIKeyMLRTXCTYFIAIOH-UHFFFAOYSA-N
MW343.20 g/mol
LogP1.95
Rot. Bonds2

About 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile

5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile (PubChem CID 67157763) has the molecular formula C13H16BrFN4O and a molecular weight of 343.20 g/mol. Its IUPAC name is 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile
PubChem CID67157763
Molecular FormulaC13H16BrFN4O
Molecular Weight343.20 g/mol
Exact Mass342.05
IUPAC Name5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile
SMILESCC(=O)N1CCC(F)(Cc2c(Br)c(C#N)nn2C)CC1
InChIInChI=1S/C13H16BrFN4O/c1-9(20)19-5-3-13(15,4-6-19)7-11-12(14)10(8-16)17-18(11)2/h3-7H2,1-2H3
InChIKeyMLRTXCTYFIAIOH-UHFFFAOYSA-N
XLogP1.95
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile (CID 67157763) is 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile is CC(=O)N1CCC(F)(Cc2c(Br)c(C#N)nn2C)CC1.
What is the InChIKey of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile?
The InChIKey is MLRTXCTYFIAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4O/c1-9(20)19-5-3-13(15,4-6-19)7-11-12(14)10(8-16)17-18(11)2/h3-7H2,1-2H3.
What are the key properties of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile?
5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile has a molecular weight of 343.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 67157763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).