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

C23H21N4O6+ — CID 59958885

IUPAC4-[4-[[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]-3-methyl-5-oxo-4H-pyrazol-2-ium-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(O)O)cc2)C(=O)C1=CC1C(=O)N(c2ccc(C(=O)O)cc2)[NH+]=C1C
InChIInChI=1S/C23H20N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,18,23,32-33H,1-2H3,(H,30,31)/p+1
InChIKeyLIYCJULMNJWPDH-UHFFFAOYSA-O
MW449.44 g/mol
LogP0.14
Rot. Bonds5

About 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

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 (PubChem CID 59958885) has the molecular formula C23H21N4O6+ and a molecular weight of 449.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]-3-methyl-5-oxo-4H-pyrazol-2-ium-1-yl]benzoic acid
PubChem CID59958885
Molecular FormulaC23H21N4O6+
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name4-[4-[[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]-3-methyl-5-oxo-4H-pyrazol-2-ium-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(O)O)cc2)C(=O)C1=CC1C(=O)N(c2ccc(C(=O)O)cc2)[NH+]=C1C
InChIInChI=1S/C23H20N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,18,23,32-33H,1-2H3,(H,30,31)/p+1
InChIKeyLIYCJULMNJWPDH-UHFFFAOYSA-O
XLogP0.14
TPSA144.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 160731996
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
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
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
CID 59974096
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 143349105
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
4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1023058
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NN(c2ccc(C(O)O)cc2)C(=O)C1=CC1C(=O)N(c2ccc(C(=O)O)cc2)[NH+]=C1C.
What is the InChIKey of 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?
The InChIKey is LIYCJULMNJWPDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,18,23,32-33H,1-2H3,(H,30,31)/p+1.
What are the key properties of 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?
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 has a molecular weight of 449.44 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59958885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).