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

C18H16ClN3O2 — CID 753855

IUPAC4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(Cl)ccc3O)c2=O)cc1
InChIInChI=1S/C18H16ClN3O2/c1-11-3-6-14(7-4-11)22-18(24)15(12(2)21-22)10-20-16-9-13(19)5-8-17(16)23/h3-10,21,23H,1-2H3/b20-10+
InChIKeyRUSBLJAEWXAHTA-KEBDBYFISA-N
MW341.80 g/mol
LogP3.89
Rot. Bonds3

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

4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 753855) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID753855
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(Cl)ccc3O)c2=O)cc1
InChIInChI=1S/C18H16ClN3O2/c1-11-3-6-14(7-4-11)22-18(24)15(12(2)21-22)10-20-16-9-13(19)5-8-17(16)23/h3-10,21,23H,1-2H3/b20-10+
InChIKeyRUSBLJAEWXAHTA-KEBDBYFISA-N
XLogP3.89
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 753855) is 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cc(Cl)ccc3O)c2=O)cc1.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is RUSBLJAEWXAHTA-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-11-3-6-14(7-4-11)22-18(24)15(12(2)21-22)10-20-16-9-13(19)5-8-17(16)23/h3-10,21,23H,1-2H3/b20-10+.
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?
4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 341.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 753855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).