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

C17H13ClFN3O2 — CID 1222186

IUPAC4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cc(Cl)ccc1O
InChIInChI=1S/C17H13ClFN3O2/c1-10-14(9-20-15-8-11(18)2-7-16(15)23)17(24)22(21-10)13-5-3-12(19)4-6-13/h2-9,21,23H,1H3/b20-9+
InChIKeyDXEYFRMXZSFKBO-AWQFTUOYSA-N
MW345.76 g/mol
LogP3.72
Rot. Bonds3

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

4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 1222186) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID1222186
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cc(Cl)ccc1O
InChIInChI=1S/C17H13ClFN3O2/c1-10-14(9-20-15-8-11(18)2-7-16(15)23)17(24)22(21-10)13-5-3-12(19)4-6-13/h2-9,21,23H,1H3/b20-9+
InChIKeyDXEYFRMXZSFKBO-AWQFTUOYSA-N
XLogP3.72
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.72
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]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (CID 1222186) is 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cc(Cl)ccc1O.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is DXEYFRMXZSFKBO-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-10-14(9-20-15-8-11(18)2-7-16(15)23)17(24)22(21-10)13-5-3-12(19)4-6-13/h2-9,21,23H,1H3/b20-9+.
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 345.76 g/mol, XLogP of 3.72, 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]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1222186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).