[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C26H23N3O6 — CID 123524158

IUPAC[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c(N(O)O)c2)cc1
InChIInChI=1S/C26H23N3O6/c1-17-8-9-19(14-23(17)29(32)33)24(30)16-35-26(31)22-15-28(20-6-4-3-5-7-20)27-25(22)18-10-12-21(34-2)13-11-18/h3-15,32-33H,16H2,1-2H3
InChIKeyAABJLUWVCADNPK-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.48
Rot. Bonds8

About [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 123524158) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID123524158
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c(N(O)O)c2)cc1
InChIInChI=1S/C26H23N3O6/c1-17-8-9-19(14-23(17)29(32)33)24(30)16-35-26(31)22-15-28(20-6-4-3-5-7-20)27-25(22)18-10-12-21(34-2)13-11-18/h3-15,32-33H,16H2,1-2H3
InChIKeyAABJLUWVCADNPK-UHFFFAOYSA-N
XLogP4.48
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 123524158) is [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c(N(O)O)c2)cc1.
What is the InChIKey of [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is AABJLUWVCADNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-17-8-9-19(14-23(17)29(32)33)24(30)16-35-26(31)22-15-28(20-6-4-3-5-7-20)27-25(22)18-10-12-21(34-2)13-11-18/h3-15,32-33H,16H2,1-2H3.
What are the key properties of [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 123524158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).