4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane

C14H23BrFN3 — CID 103983898

IUPAC4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane
SMILESCCc1nn(CC)c(CC2(F)CCCNCC2)c1Br
InChIInChI=1S/C14H23BrFN3/c1-3-11-13(15)12(19(4-2)18-11)10-14(16)6-5-8-17-9-7-14/h17H,3-10H2,1-2H3
InChIKeyZTBFEJKJNVWMKM-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.25
Rot. Bonds4

About 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane

4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane (PubChem CID 103983898) has the molecular formula C14H23BrFN3 and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane
PubChem CID103983898
Molecular FormulaC14H23BrFN3
Molecular Weight332.26 g/mol
Exact Mass331.11
IUPAC Name4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane
SMILESCCc1nn(CC)c(CC2(F)CCCNCC2)c1Br
InChIInChI=1S/C14H23BrFN3/c1-3-11-13(15)12(19(4-2)18-11)10-14(16)6-5-8-17-9-7-14/h17H,3-10H2,1-2H3
InChIKeyZTBFEJKJNVWMKM-UHFFFAOYSA-N
XLogP3.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane (CID 103983898) is 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane is CCc1nn(CC)c(CC2(F)CCCNCC2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane?
The InChIKey is ZTBFEJKJNVWMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrFN3/c1-3-11-13(15)12(19(4-2)18-11)10-14(16)6-5-8-17-9-7-14/h17H,3-10H2,1-2H3.
What are the key properties of 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane?
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane has a molecular weight of 332.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103983898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).