4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one

C19H17Cl2N3O2 — CID 137075332

IUPAC4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)c(Cl)c3)c2=O)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-11-4-6-14(9-16(11)20)24-19(25)15(12(2)23-24)10-22-13-5-7-18(26-3)17(21)8-13/h4-10,23H,1-3H3/b22-10+
InChIKeyQSOLKQBCUSHXOE-LSHDLFTRSA-N
MW390.27 g/mol
LogP4.85
Rot. Bonds4

About 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one

4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 137075332) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID137075332
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)c(Cl)c3)c2=O)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-11-4-6-14(9-16(11)20)24-19(25)15(12(2)23-24)10-22-13-5-7-18(26-3)17(21)8-13/h4-10,23H,1-3H3/b22-10+
InChIKeyQSOLKQBCUSHXOE-LSHDLFTRSA-N
XLogP4.85
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid
CID 137075095
2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 3405633
5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137074027
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137074719
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137069880
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one (CID 137075332) is 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one is COc1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)c(Cl)c3)c2=O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is QSOLKQBCUSHXOE-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-11-4-6-14(9-16(11)20)24-19(25)15(12(2)23-24)10-22-13-5-7-18(26-3)17(21)8-13/h4-10,23H,1-3H3/b22-10+.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one?
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 390.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137075332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).