3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol

C13H16BrFN2O — CID 135339710

IUPAC3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cn1ncc2cc(Br)c(F)cc21
InChIInChI=1S/C13H16BrFN2O/c1-3-13(18,4-2)8-17-12-6-11(15)10(14)5-9(12)7-16-17/h5-7,18H,3-4,8H2,1-2H3
InChIKeyJDGMZEHULCNINN-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.49
Rot. Bonds4

About 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol

3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol (PubChem CID 135339710) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol
PubChem CID135339710
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cn1ncc2cc(Br)c(F)cc21
InChIInChI=1S/C13H16BrFN2O/c1-3-13(18,4-2)8-17-12-6-11(15)10(14)5-9(12)7-16-17/h5-7,18H,3-4,8H2,1-2H3
InChIKeyJDGMZEHULCNINN-UHFFFAOYSA-N
XLogP3.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol?
The IUPAC name of 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol (CID 135339710) is 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol is CCC(O)(CC)Cn1ncc2cc(Br)c(F)cc21.
What is the InChIKey of 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol?
The InChIKey is JDGMZEHULCNINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-3-13(18,4-2)8-17-12-6-11(15)10(14)5-9(12)7-16-17/h5-7,18H,3-4,8H2,1-2H3.
What are the key properties of 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol?
3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol has a molecular weight of 315.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-fluoroindazol-1-yl)methyl]pentan-3-ol is sourced from PubChem (CID 135339710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).