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

C17H17BrN6O — CID 136919857

IUPAC4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCc1cc(N/N=C\c2cc(Br)ccc2O)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H17BrN6O/c1-10-7-16(21-17(20-10)24-12(3)6-11(2)23-24)22-19-9-13-8-14(18)4-5-15(13)25/h4-9,25H,1-3H3,(H,20,21,22)/b19-9-
InChIKeySOABHEAPFASJTC-OCKHKDLRSA-N
MW401.27 g/mol
LogP3.50
Rot. Bonds4

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

4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol (PubChem CID 136919857) has the molecular formula C17H17BrN6O and a molecular weight of 401.27 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
PubChem CID136919857
Molecular FormulaC17H17BrN6O
Molecular Weight401.27 g/mol
Exact Mass400.06
IUPAC Name4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCc1cc(N/N=C\c2cc(Br)ccc2O)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H17BrN6O/c1-10-7-16(21-17(20-10)24-12(3)6-11(2)23-24)22-19-9-13-8-14(18)4-5-15(13)25/h4-9,25H,1-3H3,(H,20,21,22)/b19-9-
InChIKeySOABHEAPFASJTC-OCKHKDLRSA-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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Related Compounds

4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 3750524
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 3280027
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
CID 1420710
4-bromo-2-[(E)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135606939
4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136915692
4-bromo-2-[(Z)-[(4-methylquinolin-2-yl)hydrazinylidene]methyl]phenol
CID 135504385
4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135536456
4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 5294949
4-bromo-2-[[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2852856
2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5203294
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
CID 3333661
4-bromo-2-[(Z)-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136831560

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol (CID 136919857) is 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol is Cc1cc(N/N=C\c2cc(Br)ccc2O)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The InChIKey is SOABHEAPFASJTC-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H17BrN6O/c1-10-7-16(21-17(20-10)24-12(3)6-11(2)23-24)22-19-9-13-8-14(18)4-5-15(13)25/h4-9,25H,1-3H3,(H,20,21,22)/b19-9-.
What are the key properties of 4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-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-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136919857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).