5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid

C18H17N3O6S — CID 22976843

IUPAC5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
SMILESCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1C
InChIInChI=1S/C18H17N3O6S/c1-11-17(19-12(2)22)20-21(18(11)23)13-8-9-15(16(10-13)28(24,25)26)27-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,22)(H,24,25,26)
InChIKeyDAGPKFWOYDPXKD-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.16
Rot. Bonds4

About 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid

5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid (PubChem CID 22976843) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
PubChem CID22976843
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
SMILESCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1C
InChIInChI=1S/C18H17N3O6S/c1-11-17(19-12(2)22)20-21(18(11)23)13-8-9-15(16(10-13)28(24,25)26)27-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,22)(H,24,25,26)
InChIKeyDAGPKFWOYDPXKD-UHFFFAOYSA-N
XLogP2.16
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide
CID 59102781
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136715937
5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 3089100
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136815899
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148
5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid
CID 135442755
5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 135645986
azane;2-phenoxybenzenesulfonic acid
CID 173031156
(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide
CID 143086755
N-[4-[[(4R)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 98215311

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid (CID 22976843) is 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid is CC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1C.
What is the InChIKey of 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid?
The InChIKey is DAGPKFWOYDPXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-11-17(19-12(2)22)20-21(18(11)23)13-8-9-15(16(10-13)28(24,25)26)27-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,22)(H,24,25,26).
What are the key properties of 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid?
5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid has a molecular weight of 403.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 22976843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).