4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C24H20N4O6 — CID 54283781

IUPAC4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=C(C)c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C24H20N4O6/c1-12(19-13(2)25-27(21(19)29)17-8-4-15(5-9-17)23(31)32)20-14(3)26-28(22(20)30)18-10-6-16(7-11-18)24(33)34/h4-11,25H,1-3H3,(H,31,32)(H,33,34)
InChIKeyYITKZOXYYHLDQI-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 54283781) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID54283781
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=C(C)c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C24H20N4O6/c1-12(19-13(2)25-27(21(19)29)17-8-4-15(5-9-17)23(31)32)20-14(3)26-28(22(20)30)18-10-6-16(7-11-18)24(33)34/h4-11,25H,1-3H3,(H,31,32)(H,33,34)
InChIKeyYITKZOXYYHLDQI-UHFFFAOYSA-N
XLogP3.07
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]-2-(4-methylphenyl)pyrazol-3-one
CID 74075111
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-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
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
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
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
4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 58084590
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 54283781) is 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=C(C)c1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is YITKZOXYYHLDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-12(19-13(2)25-27(21(19)29)17-8-4-15(5-9-17)23(31)32)20-14(3)26-28(22(20)30)18-10-6-16(7-11-18)24(33)34/h4-11,25H,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 460.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 54283781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).