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

C18H13N2O3- — CID 7369363

IUPAC4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H14N2O3/c1-12-16(11-13-7-9-14(10-8-13)18(22)23)17(21)20(19-12)15-5-3-2-4-6-15/h2-11H,1H3,(H,22,23)/p-1/b16-11-
InChIKeyADZQDMRTRBCTQK-WJDWOHSUSA-M
MW305.31 g/mol
LogP1.86
Rot. Bonds3

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

4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate (PubChem CID 7369363) has the molecular formula C18H13N2O3- and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
PubChem CID7369363
Molecular FormulaC18H13N2O3-
Molecular Weight305.31 g/mol
Exact Mass305.09
IUPAC Name4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H14N2O3/c1-12-16(11-13-7-9-14(10-8-13)18(22)23)17(21)20(19-12)15-5-3-2-4-6-15/h2-11H,1H3,(H,22,23)/p-1/b16-11-
InChIKeyADZQDMRTRBCTQK-WJDWOHSUSA-M
XLogP1.86
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
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 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate 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

4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate?
The IUPAC name of 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate (CID 7369363) is 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate?
The InChIKey is ADZQDMRTRBCTQK-WJDWOHSUSA-M. The full InChI is InChI=1S/C18H14N2O3/c1-12-16(11-13-7-9-14(10-8-13)18(22)23)17(21)20(19-12)15-5-3-2-4-6-15/h2-11H,1H3,(H,22,23)/p-1/b16-11-.
What are the key properties of 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate?
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate has a molecular weight of 305.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 7369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).