2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol

C13H15BrN2O2 — CID 116817986

IUPAC2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
SMILESCOc1ccc(-n2nc(C)c(CCO)c2Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-9-12(7-8-17)13(14)16(15-9)10-3-5-11(18-2)6-4-10/h3-6,17H,7-8H2,1-2H3
InChIKeyWSLDSBJJXXTSDH-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.49
Rot. Bonds4

About 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol

2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol (PubChem CID 116817986) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
PubChem CID116817986
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
SMILESCOc1ccc(-n2nc(C)c(CCO)c2Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-9-12(7-8-17)13(14)16(15-9)10-3-5-11(18-2)6-4-10/h3-6,17H,7-8H2,1-2H3
InChIKeyWSLDSBJJXXTSDH-UHFFFAOYSA-N
XLogP2.49
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol?
The IUPAC name of 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol (CID 116817986) is 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol?
The canonical SMILES for 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol is COc1ccc(-n2nc(C)c(CCO)c2Br)cc1.
What is the InChIKey of 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol?
The InChIKey is WSLDSBJJXXTSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9-12(7-8-17)13(14)16(15-9)10-3-5-11(18-2)6-4-10/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol?
2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol has a molecular weight of 311.18 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol is sourced from PubChem (CID 116817986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).