3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile

C21H20BrFN4O2 — CID 90079114

IUPAC3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile
SMILESCc1ncc(Br)cc1OC(C)c1cc(F)ccc1COCc1cc(C#N)n(C)n1
InChIInChI=1S/C21H20BrFN4O2/c1-13-21(6-16(22)10-25-13)29-14(2)20-7-17(23)5-4-15(20)11-28-12-18-8-19(9-24)27(3)26-18/h4-8,10,14H,11-12H2,1-3H3
InChIKeyGWIOBVGPANRHBJ-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.75
Rot. Bonds7

About 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile

3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 90079114) has the molecular formula C21H20BrFN4O2 and a molecular weight of 459.32 g/mol. Its IUPAC name is 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile
PubChem CID90079114
Molecular FormulaC21H20BrFN4O2
Molecular Weight459.32 g/mol
Exact Mass458.08
IUPAC Name3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile
SMILESCc1ncc(Br)cc1OC(C)c1cc(F)ccc1COCc1cc(C#N)n(C)n1
InChIInChI=1S/C21H20BrFN4O2/c1-13-21(6-16(22)10-25-13)29-14(2)20-7-17(23)5-4-15(20)11-28-12-18-8-19(9-24)27(3)26-18/h4-8,10,14H,11-12H2,1-3H3
InChIKeyGWIOBVGPANRHBJ-UHFFFAOYSA-N
XLogP4.75
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile (CID 90079114) is 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile is Cc1ncc(Br)cc1OC(C)c1cc(F)ccc1COCc1cc(C#N)n(C)n1.
What is the InChIKey of 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is GWIOBVGPANRHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O2/c1-13-21(6-16(22)10-25-13)29-14(2)20-7-17(23)5-4-15(20)11-28-12-18-8-19(9-24)27(3)26-18/h4-8,10,14H,11-12H2,1-3H3.
What are the key properties of 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 459.32 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[(5-bromo-2-methyl-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 90079114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).