[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol

C16H21BrN2O2 — CID 115962229

IUPAC[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol
SMILESCCC(C)n1ccc(COc2c(C)cc(Br)cc2CO)n1
InChIInChI=1S/C16H21BrN2O2/c1-4-12(3)19-6-5-15(18-19)10-21-16-11(2)7-14(17)8-13(16)9-20/h5-8,12,20H,4,9-10H2,1-3H3
InChIKeyDBPDGKHGALKMTF-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.00
Rot. Bonds6

About [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol

[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol (PubChem CID 115962229) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol
PubChem CID115962229
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol
SMILESCCC(C)n1ccc(COc2c(C)cc(Br)cc2CO)n1
InChIInChI=1S/C16H21BrN2O2/c1-4-12(3)19-6-5-15(18-19)10-21-16-11(2)7-14(17)8-13(16)9-20/h5-8,12,20H,4,9-10H2,1-3H3
InChIKeyDBPDGKHGALKMTF-UHFFFAOYSA-N
XLogP4.00
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
[3,5-dibromo-4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 107741450
[5-bromo-2-[(1,3-diethylpyrazol-5-yl)methoxy]-3-methylphenyl]methanol
CID 115962171
[5-bromo-2-[(3-ethylimidazol-4-yl)methoxy]-3-methylphenyl]methanol
CID 112621150
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenyl]boronic acid
CID 83136882
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methanol
CID 64785920
1-butan-2-yl-3-[(3-fluoro-4-methylphenoxy)methyl]pyrazole
CID 107171387
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
1-butan-2-yl-3-[(3-methylphenoxy)methyl]pyrazole
CID 64779517
[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621009
[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621102

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol?
The IUPAC name of [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol (CID 115962229) is [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol.
What is the SMILES notation for [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol?
The canonical SMILES for [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol is CCC(C)n1ccc(COc2c(C)cc(Br)cc2CO)n1.
What is the InChIKey of [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol?
The InChIKey is DBPDGKHGALKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-12(3)19-6-5-15(18-19)10-21-16-11(2)7-14(17)8-13(16)9-20/h5-8,12,20H,4,9-10H2,1-3H3.
What are the key properties of [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol?
[5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol has a molecular weight of 353.26 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-methylphenyl]methanol is sourced from PubChem (CID 115962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).