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

C18H15Cl3N4O2 — CID 137070619

IUPAC2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1cc(-n2[nH]c(C)c(C=NNc3cccc(Cl)c3Cl)c2=O)ccc1Cl
InChIInChI=1S/C18H15Cl3N4O2/c1-10-12(9-22-23-15-5-3-4-14(20)17(15)21)18(26)25(24-10)11-6-7-13(19)16(8-11)27-2/h3-9,23-24H,1-2H3
InChIKeyIAXXVAAKSLMERX-UHFFFAOYSA-N
MW425.70 g/mol
LogP4.89
Rot. Bonds5

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

2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137070619) has the molecular formula C18H15Cl3N4O2 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID137070619
Molecular FormulaC18H15Cl3N4O2
Molecular Weight425.70 g/mol
Exact Mass424.03
IUPAC Name2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1cc(-n2[nH]c(C)c(C=NNc3cccc(Cl)c3Cl)c2=O)ccc1Cl
InChIInChI=1S/C18H15Cl3N4O2/c1-10-12(9-22-23-15-5-3-4-14(20)17(15)21)18(26)25(24-10)11-6-7-13(19)16(8-11)27-2/h3-9,23-24H,1-2H3
InChIKeyIAXXVAAKSLMERX-UHFFFAOYSA-N
XLogP4.89
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137073523
2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 3405633
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137069880
5-methyl-2-(3-methylphenyl)-4-[[(4-methylphenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 137070239
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 137073540
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 137073354
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one (CID 137070619) is 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one is COc1cc(-n2[nH]c(C)c(C=NNc3cccc(Cl)c3Cl)c2=O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is IAXXVAAKSLMERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O2/c1-10-12(9-22-23-15-5-3-4-14(20)17(15)21)18(26)25(24-10)11-6-7-13(19)16(8-11)27-2/h3-9,23-24H,1-2H3.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 425.70 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137070619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).