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

C18H16ClN3O3 — CID 170398311

IUPAC4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccc(N2N=C(C)C(/C=N/c3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C18H16ClN3O3/c1-11-15(10-20-16-9-12(19)3-8-17(16)23)18(24)22(21-11)13-4-6-14(25-2)7-5-13/h3-10,15,23H,1-2H3/b20-10+
InChIKeyAFEZDNSVCDRQQD-KEBDBYFISA-N
MW357.80 g/mol
LogP3.80
Rot. Bonds4

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

4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 170398311) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID170398311
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccc(N2N=C(C)C(/C=N/c3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C18H16ClN3O3/c1-11-15(10-20-16-9-12(19)3-8-17(16)23)18(24)22(21-11)13-4-6-14(25-2)7-5-13/h3-10,15,23H,1-2H3/b20-10+
InChIKeyAFEZDNSVCDRQQD-KEBDBYFISA-N
XLogP3.80
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (CID 170398311) is 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one is COc1ccc(N2N=C(C)C(/C=N/c3cc(Cl)ccc3O)C2=O)cc1.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is AFEZDNSVCDRQQD-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-15(10-20-16-9-12(19)3-8-17(16)23)18(24)22(21-11)13-4-6-14(25-2)7-5-13/h3-10,15,23H,1-2H3/b20-10+.
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 357.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 170398311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).