4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol

C17H17BrN6O — CID 3099285

IUPAC4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCc1cc(C)n(-c2cc(NN=Cc3cc(Br)ccc3O)nc(C)n2)n1
InChIInChI=1S/C17H17BrN6O/c1-10-6-11(2)24(23-10)17-8-16(20-12(3)21-17)22-19-9-13-7-14(18)4-5-15(13)25/h4-9,25H,1-3H3,(H,20,21,22)
InChIKeyPBJUFDHSXJXULC-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.50
Rot. Bonds4

About 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol (PubChem CID 3099285) has the molecular formula C17H17BrN6O and a molecular weight of 401.27 g/mol. Its IUPAC name is 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
PubChem CID3099285
Molecular FormulaC17H17BrN6O
Molecular Weight401.27 g/mol
Exact Mass400.06
IUPAC Name4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCc1cc(C)n(-c2cc(NN=Cc3cc(Br)ccc3O)nc(C)n2)n1
InChIInChI=1S/C17H17BrN6O/c1-10-6-11(2)24(23-10)17-8-16(20-12(3)21-17)22-19-9-13-7-14(18)4-5-15(13)25/h4-9,25H,1-3H3,(H,20,21,22)
InChIKeyPBJUFDHSXJXULC-UHFFFAOYSA-N
XLogP3.50
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol (CID 3099285) is 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol is Cc1cc(C)n(-c2cc(NN=Cc3cc(Br)ccc3O)nc(C)n2)n1.
What is the InChIKey of 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The InChIKey is PBJUFDHSXJXULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O/c1-10-6-11(2)24(23-10)17-8-16(20-12(3)21-17)22-19-9-13-7-14(18)4-5-15(13)25/h4-9,25H,1-3H3,(H,20,21,22).
What are the key properties of 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol has a molecular weight of 401.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3099285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).