(4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one

C21H18N4O2 — CID 1070531

IUPAC(4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3/b19-13-
InChIKeyDFSHSSAUZJFPSK-UYRXBGFRSA-N
MW358.40 g/mol
LogP3.28
Rot. Bonds3

About (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one

(4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 1070531) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID1070531
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3/b19-13-
InChIKeyDFSHSSAUZJFPSK-UYRXBGFRSA-N
XLogP3.28
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.28
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 (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one 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

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
C.I. Solvent Yellow 93
CID 5705091
(4E)-5,5'-Dimethyl-2,2'-diphenyl-4,4'-bipyrazole-3,3'(2H,2'H)-dione
CID 2825117
4-Isopropylidene-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 4998861
4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1130374
5-methyl-3-oxo-N,2-diphenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 2384714
4-[(1,5-Dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-1,2-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
CID 85930
(4Z)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 950433
N'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]benzohydrazide
CID 135411765
methyl {(4Z)-5-oxo-1-phenyl-4-[1-(phenylamino)ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}acetate
CID 135414997
(4E)-4-[(2E,4E)-5-(Dimethylamino)penta-2,4-dien-1-ylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 5718810
(4E)-5-methyl-4-(3-methylbenzylidene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5947157

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one (CID 1070531) is (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is DFSHSSAUZJFPSK-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3/b19-13-.
What are the key properties of (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
(4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 358.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 1070531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).