4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid

C15H16BrFN2O2 — CID 172800222

IUPAC4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(n2cc3cc(Br)cc(F)c3n2)CC1
InChIInChI=1S/C15H16BrFN2O2/c1-15(14(20)21)4-2-11(3-5-15)19-8-9-6-10(16)7-12(17)13(9)18-19/h6-8,11H,2-5H2,1H3,(H,20,21)
InChIKeyQTKMOZLOYUWGCX-UHFFFAOYSA-N
MW355.21 g/mol
LogP4.14
Rot. Bonds2

About 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid

4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 172800222) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid
PubChem CID172800222
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(n2cc3cc(Br)cc(F)c3n2)CC1
InChIInChI=1S/C15H16BrFN2O2/c1-15(14(20)21)4-2-11(3-5-15)19-8-9-6-10(16)7-12(17)13(9)18-19/h6-8,11H,2-5H2,1H3,(H,20,21)
InChIKeyQTKMOZLOYUWGCX-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid (CID 172800222) is 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2cc3cc(Br)cc(F)c3n2)CC1.
What is the InChIKey of 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QTKMOZLOYUWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-15(14(20)21)4-2-11(3-5-15)19-8-9-6-10(16)7-12(17)13(9)18-19/h6-8,11H,2-5H2,1H3,(H,20,21).
What are the key properties of 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid?
4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-7-fluoroindazol-2-yl)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 172800222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).