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

C17H14ClN3O2 — CID 170525058

IUPAC4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(Cl)cc1O
InChIInChI=1S/C17H14ClN3O2/c1-11-14(10-19-15-8-7-12(18)9-16(15)22)17(23)21(20-11)13-5-3-2-4-6-13/h2-10,20,22H,1H3/b19-10+
InChIKeyDJEXZJRFBSAZMP-VXLYETTFSA-N
MW327.77 g/mol
LogP3.58
Rot. Bonds3

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

4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 170525058) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID170525058
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(Cl)cc1O
InChIInChI=1S/C17H14ClN3O2/c1-11-14(10-19-15-8-7-12(18)9-16(15)22)17(23)21(20-11)13-5-3-2-4-6-13/h2-10,20,22H,1H3/b19-10+
InChIKeyDJEXZJRFBSAZMP-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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Related Compounds

4-((p-Hydroxyanilino)methylene)-3-methyl-1-phenyl-2-pyrazolin-5-one
CID 211881
2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyanilino)methylene]-2,4-dihydro-3H-pyrazol-3-one
CID 1478322
(4E)-4-{[(2-hydroxyphenyl)amino]methylidene}-5-methyl-2-(2-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 753822
(4E)-2-(4-chlorophenyl)-4-{[(4-hydroxyphenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 753614
4-{[(5-chloro-2-hydroxyphenyl)amino]methylidene}-5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 753855
(4E)-2-(3-chlorophenyl)-4-{[(3-hydroxyphenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 4388632
(4E)-2-(3-chlorophenyl)-4-{[(2-hydroxyphenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135635143
4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170398428
4-[(4-chloro-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 172008
2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 819592
(4Z)-4-[(5-chloro-2-hydroxyanilino)methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1222186
1-(4-Chloro-2-hydroxyphenyl)-1,2-dihydro-3H-pyrazol-3-one
CID 86220715

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 170525058) is 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(Cl)cc1O.
What is the InChIKey of 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DJEXZJRFBSAZMP-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-14(10-19-15-8-7-12(18)9-16(15)22)17(23)21(20-11)13-5-3-2-4-6-13/h2-10,20,22H,1H3/b19-10+.
What are the key properties of 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-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 4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 170525058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).