4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C25H22N4O6 — CID 59951525

IUPAC4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2ccc(C(O)O)cc2)c1=O
InChIInChI=1S/C25H22N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,24,26,32-33H,1-2H3,(H,34,35)/b4-3+,21-5+
InChIKeyNMUOHUDAGJAARM-XSVOUFOASA-N
MW474.47 g/mol
LogP2.52
Rot. Bonds6

About 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 59951525) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID59951525
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2ccc(C(O)O)cc2)c1=O
InChIInChI=1S/C25H22N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,24,26,32-33H,1-2H3,(H,34,35)/b4-3+,21-5+
InChIKeyNMUOHUDAGJAARM-XSVOUFOASA-N
XLogP2.52
TPSA148.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 5490855
4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 163957379
4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid
CID 136657725
dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59971626
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59894120
4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
CID 74009411
tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 90471186
4-[4-[[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]-3-methyl-5-oxo-4H-pyrazol-2-ium-1-yl]benzoic acid
CID 59958885
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 59951525) is 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2ccc(C(O)O)cc2)c1=O.
What is the InChIKey of 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is NMUOHUDAGJAARM-XSVOUFOASA-N. The full InChI is InChI=1S/C25H22N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,24,26,32-33H,1-2H3,(H,34,35)/b4-3+,21-5+.
What are the key properties of 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 474.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59951525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).