3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid

C27H24N2O4 — CID 11848252

IUPAC3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid
SMILESCc1ccc(Oc2ccccc2/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C(C)C)cc1
InChIInChI=1S/C27H24N2O4/c1-17(2)25-23(26(30)29(28-25)21-9-6-8-20(15-21)27(31)32)16-19-7-4-5-10-24(19)33-22-13-11-18(3)12-14-22/h4-17H,1-3H3,(H,31,32)/b23-16-
InChIKeyFKEVUQPWNDTSPU-KQWNVCNZSA-N
MW440.50 g/mol
LogP5.93
Rot. Bonds6

About 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid

3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid (PubChem CID 11848252) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid
PubChem CID11848252
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid
SMILESCc1ccc(Oc2ccccc2/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C(C)C)cc1
InChIInChI=1S/C27H24N2O4/c1-17(2)25-23(26(30)29(28-25)21-9-6-8-20(15-21)27(31)32)16-19-7-4-5-10-24(19)33-22-13-11-18(3)12-14-22/h4-17H,1-3H3,(H,31,32)/b23-16-
InChIKeyFKEVUQPWNDTSPU-KQWNVCNZSA-N
XLogP5.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]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-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616446
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 71833130
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 136877524
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid (CID 11848252) is 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid is Cc1ccc(Oc2ccccc2/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C(C)C)cc1.
What is the InChIKey of 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid?
The InChIKey is FKEVUQPWNDTSPU-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17(2)25-23(26(30)29(28-25)21-9-6-8-20(15-21)27(31)32)16-19-7-4-5-10-24(19)33-22-13-11-18(3)12-14-22/h4-17H,1-3H3,(H,31,32)/b23-16-.
What are the key properties of 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid has a molecular weight of 440.50 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 11848252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).