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

C12H19BrFN3 — CID 103983895

IUPAC4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane
SMILESCc1nn(C)c(CC2(F)CCCNCC2)c1Br
InChIInChI=1S/C12H19BrFN3/c1-9-11(13)10(17(2)16-9)8-12(14)4-3-6-15-7-5-12/h15H,3-8H2,1-2H3
InChIKeyVFRBJWGJWYGQKA-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.52
Rot. Bonds2

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

4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane (PubChem CID 103983895) has the molecular formula C12H19BrFN3 and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane
PubChem CID103983895
Molecular FormulaC12H19BrFN3
Molecular Weight304.21 g/mol
Exact Mass303.07
IUPAC Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane
SMILESCc1nn(C)c(CC2(F)CCCNCC2)c1Br
InChIInChI=1S/C12H19BrFN3/c1-9-11(13)10(17(2)16-9)8-12(14)4-3-6-15-7-5-12/h15H,3-8H2,1-2H3
InChIKeyVFRBJWGJWYGQKA-UHFFFAOYSA-N
XLogP2.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.52
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-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane (CID 103983895) is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane is Cc1nn(C)c(CC2(F)CCCNCC2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane?
The InChIKey is VFRBJWGJWYGQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrFN3/c1-9-11(13)10(17(2)16-9)8-12(14)4-3-6-15-7-5-12/h15H,3-8H2,1-2H3.
What are the key properties of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane?
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane has a molecular weight of 304.21 g/mol, XLogP of 2.52, 2 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-dimethylpyrazol-5-yl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103983895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).