methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate

C23H23BrFN3O2 — CID 137374171

IUPACmethyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ncccc2-c2cnn(CC3(F)CCCC3)c2)ccc1CBr
InChIInChI=1S/C23H23BrFN3O2/c1-30-22(29)20-11-16(6-7-17(20)12-24)21-19(5-4-10-26-21)18-13-27-28(14-18)15-23(25)8-2-3-9-23/h4-7,10-11,13-14H,2-3,8-9,12,15H2,1H3
InChIKeyZPIZSGGSLOKCPQ-UHFFFAOYSA-N
MW472.36 g/mol
LogP5.58
Rot. Bonds6

About methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate

methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate (PubChem CID 137374171) has the molecular formula C23H23BrFN3O2 and a molecular weight of 472.36 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate
PubChem CID137374171
Molecular FormulaC23H23BrFN3O2
Molecular Weight472.36 g/mol
Exact Mass471.10
IUPAC Namemethyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ncccc2-c2cnn(CC3(F)CCCC3)c2)ccc1CBr
InChIInChI=1S/C23H23BrFN3O2/c1-30-22(29)20-11-16(6-7-17(20)12-24)21-19(5-4-10-26-21)18-13-27-28(14-18)15-23(25)8-2-3-9-23/h4-7,10-11,13-14H,2-3,8-9,12,15H2,1H3
InChIKeyZPIZSGGSLOKCPQ-UHFFFAOYSA-N
XLogP5.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate (CID 137374171) is methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ncccc2-c2cnn(CC3(F)CCCC3)c2)ccc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate?
The InChIKey is ZPIZSGGSLOKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O2/c1-30-22(29)20-11-16(6-7-17(20)12-24)21-19(5-4-10-26-21)18-13-27-28(14-18)15-23(25)8-2-3-9-23/h4-7,10-11,13-14H,2-3,8-9,12,15H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate?
methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate has a molecular weight of 472.36 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 137374171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).