3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid

C18H14N2O3 — CID 5395422

IUPAC3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C18H14N2O3/c1-12-16(11-13-6-5-7-14(10-13)18(22)23)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3,(H,22,23)/b16-11-
InChIKeyOURIATDFAPRTKN-WJDWOHSUSA-N
MW306.32 g/mol
LogP3.19
Rot. Bonds3

About 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid

3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid (PubChem CID 5395422) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
PubChem CID5395422
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C18H14N2O3/c1-12-16(11-13-6-5-7-14(10-13)18(22)23)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3,(H,22,23)/b16-11-
InChIKeyOURIATDFAPRTKN-WJDWOHSUSA-N
XLogP3.19
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
3-[(4Z)-3-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 50887397
3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid (CID 5395422) is 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid?
The InChIKey is OURIATDFAPRTKN-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12-16(11-13-6-5-7-14(10-13)18(22)23)17(21)20(19-12)15-8-3-2-4-9-15/h2-11H,1H3,(H,22,23)/b16-11-.
What are the key properties of 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid?
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 5395422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).