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

C17H14ClN3O2 — CID 135635143

IUPAC2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccc1O
InChIInChI=1S/C17H14ClN3O2/c1-11-14(10-19-15-7-2-3-8-16(15)22)17(23)21(20-11)13-6-4-5-12(18)9-13/h2-10,20,22H,1H3/b19-10+
InChIKeyVBKYTKUQVSEATB-VXLYETTFSA-N
MW327.77 g/mol
LogP3.58
Rot. Bonds3

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

2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135635143) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135635143
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccc1O
InChIInChI=1S/C17H14ClN3O2/c1-11-14(10-19-15-7-2-3-8-16(15)22)17(23)21(20-11)13-6-4-5-12(18)9-13/h2-10,20,22H,1H3/b19-10+
InChIKeyVBKYTKUQVSEATB-VXLYETTFSA-N
XLogP3.58
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.58
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 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 135635143) is 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccc1O.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is VBKYTKUQVSEATB-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-14(10-19-15-7-2-3-8-16(15)22)17(23)21(20-11)13-6-4-5-12(18)9-13/h2-10,20,22H,1H3/b19-10+.
What are the key properties of 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 327.77 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135635143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).