2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one

C19H17BrCl2N4O — CID 137073354

IUPAC2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=NNc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17BrCl2N4O/c1-10-11(2)18(7-5-15(10)20)26-19(27)14(12(3)25-26)9-23-24-17-8-13(21)4-6-16(17)22/h4-9,24-25H,1-3H3
InChIKeyFMTQUNSBEWFQLA-UHFFFAOYSA-N
MW468.18 g/mol
LogP5.61
Rot. Bonds4

About 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137073354) has the molecular formula C19H17BrCl2N4O and a molecular weight of 468.18 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID137073354
Molecular FormulaC19H17BrCl2N4O
Molecular Weight468.18 g/mol
Exact Mass466.00
IUPAC Name2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=NNc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17BrCl2N4O/c1-10-11(2)18(7-5-15(10)20)26-19(27)14(12(3)25-26)9-23-24-17-8-13(21)4-6-16(17)22/h4-9,24-25H,1-3H3
InChIKeyFMTQUNSBEWFQLA-UHFFFAOYSA-N
XLogP5.61
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.18
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one (CID 137073354) is 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=NNc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is FMTQUNSBEWFQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N4O/c1-10-11(2)18(7-5-15(10)20)26-19(27)14(12(3)25-26)9-23-24-17-8-13(21)4-6-16(17)22/h4-9,24-25H,1-3H3.
What are the key properties of 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 468.18 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137073354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).