N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide

C17H17N3O6S — CID 59102781

IUPACN-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide
SMILESCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(O)(O)O)c2)C(=O)C1
InChIInChI=1S/C17H17N3O6S/c1-11(21)18-16-10-17(22)20(19-16)12-7-8-14(15(9-12)27(23,24)25)26-13-5-3-2-4-6-13/h2-9,23-25H,10H2,1H3,(H,18,19,21)
InChIKeyLJMCDTNGUNNRNM-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.25
Rot. Bonds4

About N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide

N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide (PubChem CID 59102781) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide
PubChem CID59102781
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC NameN-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide
SMILESCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(O)(O)O)c2)C(=O)C1
InChIInChI=1S/C17H17N3O6S/c1-11(21)18-16-10-17(22)20(19-16)12-7-8-14(15(9-12)27(23,24)25)26-13-5-3-2-4-6-13/h2-9,23-25H,10H2,1H3,(H,18,19,21)
InChIKeyLJMCDTNGUNNRNM-UHFFFAOYSA-N
XLogP3.25
TPSA131.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide
CID 143086755
5-(3-acetamido-4-methyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
CID 22976843
N-[1-(4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]acetamide
CID 131879928
2-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341526
(2R)-2-(2,4-dichlorophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)propanamide
CID 1337108
5-amino-2-(4-phenoxyphenyl)-4H-pyrazol-3-one
CID 20788344
2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341695
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2,2-diphenylacetamide
CID 17341544
2-(4-bromophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341565
5-(5-oxo-3-phenyliminopyrazolidin-1-yl)-2-phenoxybenzenesulfonic acid
CID 135442755
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
phenoxybenzene;N-phenylacetamide
CID 174350344

Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide?
The IUPAC name of N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide (CID 59102781) is N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide?
The canonical SMILES for N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide is CC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(O)(O)O)c2)C(=O)C1.
What is the InChIKey of N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide?
The InChIKey is LJMCDTNGUNNRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-11(21)18-16-10-17(22)20(19-16)12-7-8-14(15(9-12)27(23,24)25)26-13-5-3-2-4-6-13/h2-9,23-25H,10H2,1H3,(H,18,19,21).
What are the key properties of N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide?
N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide has a molecular weight of 391.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide is sourced from PubChem (CID 59102781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).