2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol

C16H14BrN3O — CID 61391731

IUPAC2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H14BrN3O/c17-14-6-2-4-12(16(14)21)10-18-13-5-1-3-11(9-13)15-7-8-19-20-15/h1-9,18,21H,10H2,(H,19,20)
InChIKeyBJQNXYZBRKHYOQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.16
Rot. Bonds4

About 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol

2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol (PubChem CID 61391731) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
PubChem CID61391731
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H14BrN3O/c17-14-6-2-4-12(16(14)21)10-18-13-5-1-3-11(9-13)15-7-8-19-20-15/h1-9,18,21H,10H2,(H,19,20)
InChIKeyBJQNXYZBRKHYOQ-UHFFFAOYSA-N
XLogP4.16
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745385
2-chloro-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 115903776
N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745387
N-[(3-chloro-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 115750287
N-[(2,5-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745314
N-[(2,6-dichlorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745380
N-[(5-fluoro-2-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 103947437
6-methyl-2-[[3-(1H-pyrazol-5-yl)anilino]methyl]pyridin-3-ol
CID 79156971
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]acetamide
CID 61390209
N-(2-methylpropyl)-3-(1H-pyrazol-5-yl)aniline
CID 43745359
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol (CID 61391731) is 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol is Oc1c(Br)cccc1CNc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol?
The InChIKey is BJQNXYZBRKHYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-6-2-4-12(16(14)21)10-18-13-5-1-3-11(9-13)15-7-8-19-20-15/h1-9,18,21H,10H2,(H,19,20).
What are the key properties of 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol?
2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol has a molecular weight of 344.21 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol is sourced from PubChem (CID 61391731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).