4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane

C13H21BrFN3 — CID 103983969

IUPAC4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane
SMILESCCn1nc(C)c(Br)c1CC1(F)CCCNCC1
InChIInChI=1S/C13H21BrFN3/c1-3-18-11(12(14)10(2)17-18)9-13(15)5-4-7-16-8-6-13/h16H,3-9H2,1-2H3
InChIKeyVBPBIKNPFGPADS-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.00
Rot. Bonds3

About 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane

4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane (PubChem CID 103983969) has the molecular formula C13H21BrFN3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane
PubChem CID103983969
Molecular FormulaC13H21BrFN3
Molecular Weight318.23 g/mol
Exact Mass317.09
IUPAC Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane
SMILESCCn1nc(C)c(Br)c1CC1(F)CCCNCC1
InChIInChI=1S/C13H21BrFN3/c1-3-18-11(12(14)10(2)17-18)9-13(15)5-4-7-16-8-6-13/h16H,3-9H2,1-2H3
InChIKeyVBPBIKNPFGPADS-UHFFFAOYSA-N
XLogP3.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane (CID 103983969) is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane is CCn1nc(C)c(Br)c1CC1(F)CCCNCC1.
What is the InChIKey of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane?
The InChIKey is VBPBIKNPFGPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrFN3/c1-3-18-11(12(14)10(2)17-18)9-13(15)5-4-7-16-8-6-13/h16H,3-9H2,1-2H3.
What are the key properties of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane?
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane has a molecular weight of 318.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103983969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).