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

C20H18BrFN4O2 — CID 90079112

IUPAC3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile
SMILESCc1ncc(Br)cc1OCc1cc(F)ccc1COCc1cc(C#N)n(C)n1
InChIInChI=1S/C20H18BrFN4O2/c1-13-20(6-16(21)9-24-13)28-11-15-5-17(22)4-3-14(15)10-27-12-18-7-19(8-23)26(2)25-18/h3-7,9H,10-12H2,1-2H3
InChIKeyARDLDNYAXSIOAM-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.19
Rot. Bonds7

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

3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 90079112) has the molecular formula C20H18BrFN4O2 and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile
PubChem CID90079112
Molecular FormulaC20H18BrFN4O2
Molecular Weight445.29 g/mol
Exact Mass444.06
IUPAC Name3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile
SMILESCc1ncc(Br)cc1OCc1cc(F)ccc1COCc1cc(C#N)n(C)n1
InChIInChI=1S/C20H18BrFN4O2/c1-13-20(6-16(21)9-24-13)28-11-15-5-17(22)4-3-14(15)10-27-12-18-7-19(8-23)26(2)25-18/h3-7,9H,10-12H2,1-2H3
InChIKeyARDLDNYAXSIOAM-UHFFFAOYSA-N
XLogP4.19
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile (CID 90079112) is 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile is Cc1ncc(Br)cc1OCc1cc(F)ccc1COCc1cc(C#N)n(C)n1.
What is the InChIKey of 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is ARDLDNYAXSIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O2/c1-13-20(6-16(21)9-24-13)28-11-15-5-17(22)4-3-14(15)10-27-12-18-7-19(8-23)26(2)25-18/h3-7,9H,10-12H2,1-2H3.
What are the key properties of 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile?
3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 445.29 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]methoxymethyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 90079112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).