2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

C18H15N3O4 — CID 135699749

IUPAC2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H15N3O4/c1-11-15(17(23)21(20-11)13-5-3-2-4-6-13)10-19-12-7-8-14(18(24)25)16(22)9-12/h2-10,20,22H,1H3,(H,24,25)/b19-10+
InChIKeyWFJABUCZLZMGOM-VXLYETTFSA-N
MW337.34 g/mol
LogP2.63
Rot. Bonds4

About 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 135699749) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID135699749
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H15N3O4/c1-11-15(17(23)21(20-11)13-5-3-2-4-6-13)10-19-12-7-8-14(18(24)25)16(22)9-12/h2-10,20,22H,1H3,(H,24,25)/b19-10+
InChIKeyWFJABUCZLZMGOM-VXLYETTFSA-N
XLogP2.63
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-(dibenzofuran-3-yliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3267631
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
5-methyl-4-[(3-morpholin-4-ylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
CID 4868581
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (CID 135699749) is 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is WFJABUCZLZMGOM-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-15(17(23)21(20-11)13-5-3-2-4-6-13)10-19-12-7-8-14(18(24)25)16(22)9-12/h2-10,20,22H,1H3,(H,24,25)/b19-10+.
What are the key properties of 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 135699749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).