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

C19H17Cl2N3O — CID 1221011

IUPAC4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(Cl)c3Cl)c2=O)cc1C
InChIInChI=1S/C19H17Cl2N3O/c1-11-7-8-14(9-12(11)2)24-19(25)15(13(3)23-24)10-22-17-6-4-5-16(20)18(17)21/h4-10,23H,1-3H3/b22-10+
InChIKeyMECUZNCBTQKDBK-LSHDLFTRSA-N
MW374.27 g/mol
LogP5.15
Rot. Bonds3

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

4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 1221011) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID1221011
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(Cl)c3Cl)c2=O)cc1C
InChIInChI=1S/C19H17Cl2N3O/c1-11-7-8-14(9-12(11)2)24-19(25)15(13(3)23-24)10-22-17-6-4-5-16(20)18(17)21/h4-10,23H,1-3H3/b22-10+
InChIKeyMECUZNCBTQKDBK-LSHDLFTRSA-N
XLogP5.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one (CID 1221011) is 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(Cl)c3Cl)c2=O)cc1C.
What is the InChIKey of 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is MECUZNCBTQKDBK-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-11-7-8-14(9-12(11)2)24-19(25)15(13(3)23-24)10-22-17-6-4-5-16(20)18(17)21/h4-10,23H,1-3H3/b22-10+.
What are the key properties of 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 374.27 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1221011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).