ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate

C25H22N4O6 — CID 2750322

IUPACethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(c2ccccc2)N=C1C(=O)OCC
InChIInChI=1S/C25H22N4O6/c1-3-34-24(32)20-18(22(30)28(26-20)16-11-7-5-8-12-16)15-19-21(25(33)35-4-2)27-29(23(19)31)17-13-9-6-10-14-17/h5-15,18H,3-4H2,1-2H3
InChIKeyKNOPLTLNHVQOBW-UHFFFAOYSA-N
MW474.47 g/mol
LogP2.46
Rot. Bonds7

About ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate

ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate (PubChem CID 2750322) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
PubChem CID2750322
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Nameethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(c2ccccc2)N=C1C(=O)OCC
InChIInChI=1S/C25H22N4O6/c1-3-34-24(32)20-18(22(30)28(26-20)16-11-7-5-8-12-16)15-19-21(25(33)35-4-2)27-29(23(19)31)17-13-9-6-10-14-17/h5-15,18H,3-4H2,1-2H3
InChIKeyKNOPLTLNHVQOBW-UHFFFAOYSA-N
XLogP2.46
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate 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

(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 7053700
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 92531342
ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
CID 92538915
ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate
CID 3023556
ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097961
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 91132197
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate (CID 2750322) is ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CC1C(=O)N(c2ccccc2)N=C1C(=O)OCC.
What is the InChIKey of ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The InChIKey is KNOPLTLNHVQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-3-34-24(32)20-18(22(30)28(26-20)16-11-7-5-8-12-16)15-19-21(25(33)35-4-2)27-29(23(19)31)17-13-9-6-10-14-17/h5-15,18H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate has a molecular weight of 474.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 2750322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).