2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol

C16H13BrN2O — CID 916137

IUPAC2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2cc(-c3ccc(Br)cc3)n[nH]2)c1
InChIInChI=1S/C16H13BrN2O/c1-10-2-7-16(20)13(8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-9,20H,1H3,(H,18,19)
InChIKeySNYHAPQAVXYIJJ-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.52
Rot. Bonds2

About 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol

2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol (PubChem CID 916137) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol
PubChem CID916137
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2cc(-c3ccc(Br)cc3)n[nH]2)c1
InChIInChI=1S/C16H13BrN2O/c1-10-2-7-16(20)13(8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-9,20H,1H3,(H,18,19)
InChIKeySNYHAPQAVXYIJJ-UHFFFAOYSA-N
XLogP4.52
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol?
The IUPAC name of 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol (CID 916137) is 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol?
The canonical SMILES for 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol is Cc1ccc(O)c(-c2cc(-c3ccc(Br)cc3)n[nH]2)c1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol?
The InChIKey is SNYHAPQAVXYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-10-2-7-16(20)13(8-10)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h2-9,20H,1H3,(H,18,19).
What are the key properties of 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol?
2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol has a molecular weight of 329.20 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]-4-methylphenol is sourced from PubChem (CID 916137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).