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

C14H18BrFN4O — CID 67158455

IUPAC5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(C)=O)CC1
InChIInChI=1S/C14H18BrFN4O/c1-3-20-12(13(15)11(9-17)18-20)8-14(16)4-6-19(7-5-14)10(2)21/h3-8H2,1-2H3
InChIKeyCPZYFSPORAYSNR-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.43
Rot. Bonds3

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

5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile (PubChem CID 67158455) has the molecular formula C14H18BrFN4O and a molecular weight of 357.23 g/mol. Its IUPAC name is 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile
PubChem CID67158455
Molecular FormulaC14H18BrFN4O
Molecular Weight357.23 g/mol
Exact Mass356.06
IUPAC Name5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(C)=O)CC1
InChIInChI=1S/C14H18BrFN4O/c1-3-20-12(13(15)11(9-17)18-20)8-14(16)4-6-19(7-5-14)10(2)21/h3-8H2,1-2H3
InChIKeyCPZYFSPORAYSNR-UHFFFAOYSA-N
XLogP2.43
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.43
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-ethylpyrazole-3-carbonitrile?
The IUPAC name of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile (CID 67158455) is 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile is CCn1nc(C#N)c(Br)c1CC1(F)CCN(C(C)=O)CC1.
What is the InChIKey of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile?
The InChIKey is CPZYFSPORAYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4O/c1-3-20-12(13(15)11(9-17)18-20)8-14(16)4-6-19(7-5-14)10(2)21/h3-8H2,1-2H3.
What are the key properties of 5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile?
5-[(1-acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile has a molecular weight of 357.23 g/mol, XLogP of 2.43, 3 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-ethylpyrazole-3-carbonitrile is sourced from PubChem (CID 67158455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).