(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C21H14N4O6 — CID 7053700

IUPAC(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccccc2)C(=O)/C1=C/[C@H]1C(=O)N(c2ccccc2)N=C1C(=O)O
InChIInChI=1S/C21H14N4O6/c26-18-14(16(20(28)29)22-24(18)12-7-3-1-4-8-12)11-15-17(21(30)31)23-25(19(15)27)13-9-5-2-6-10-13/h1-11,14H,(H,28,29)(H,30,31)/b15-11+/t14-/m1/s1
InChIKeySUNPFJQXTKZFCI-XDPMZMSMSA-N
MW418.37 g/mol
LogP1.50
Rot. Bonds5

About (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 7053700) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
PubChem CID7053700
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC Name(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccccc2)C(=O)/C1=C/[C@H]1C(=O)N(c2ccccc2)N=C1C(=O)O
InChIInChI=1S/C21H14N4O6/c26-18-14(16(20(28)29)22-24(18)12-7-3-1-4-8-12)11-15-17(21(30)31)23-25(19(15)27)13-9-5-2-6-10-13/h1-11,14H,(H,28,29)(H,30,31)/b15-11+/t14-/m1/s1
InChIKeySUNPFJQXTKZFCI-XDPMZMSMSA-N
XLogP1.50
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 11388408
sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate
CID 59077397
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 59595350
(5Z)-1-methyl-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40566398
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
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
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
CID 163326796

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 7053700) is (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C/[C@H]1C(=O)N(c2ccccc2)N=C1C(=O)O.
What is the InChIKey of (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is SUNPFJQXTKZFCI-XDPMZMSMSA-N. The full InChI is InChI=1S/C21H14N4O6/c26-18-14(16(20(28)29)22-24(18)12-7-3-1-4-8-12)11-15-17(21(30)31)23-25(19(15)27)13-9-5-2-6-10-13/h1-11,14H,(H,28,29)(H,30,31)/b15-11+/t14-/m1/s1.
What are the key properties of (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 418.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 7053700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).