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

C22H17BrClFN6O — CID 166836804

IUPAC5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1ncc(Br)cc1OCc1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C22H17BrClFN6O/c1-13-21(6-15(23)11-27-13)32-12-14-5-16(25)3-4-20(14)31-19(9-22(24)29-31)8-18-7-17(10-26)28-30(18)2/h3-7,9,11H,8,12H2,1-2H3
InChIKeyBAXNHTONFVFHOQ-UHFFFAOYSA-N
MW515.77 g/mol
LogP4.91
Rot. Bonds6

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

5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 166836804) has the molecular formula C22H17BrClFN6O and a molecular weight of 515.77 g/mol. Its IUPAC name is 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID166836804
Molecular FormulaC22H17BrClFN6O
Molecular Weight515.77 g/mol
Exact Mass514.03
IUPAC Name5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1ncc(Br)cc1OCc1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C22H17BrClFN6O/c1-13-21(6-15(23)11-27-13)32-12-14-5-16(25)3-4-20(14)31-19(9-22(24)29-31)8-18-7-17(10-26)28-30(18)2/h3-7,9,11H,8,12H2,1-2H3
InChIKeyBAXNHTONFVFHOQ-UHFFFAOYSA-N
XLogP4.91
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.77
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 166836804) is 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is Cc1ncc(Br)cc1OCc1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C.
What is the InChIKey of 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is BAXNHTONFVFHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN6O/c1-13-21(6-15(23)11-27-13)32-12-14-5-16(25)3-4-20(14)31-19(9-22(24)29-31)8-18-7-17(10-26)28-30(18)2/h3-7,9,11H,8,12H2,1-2H3.
What are the key properties of 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 515.77 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 166836804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).