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

C26H23N3O5 — CID 123580995

IUPAC[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c(NO)c2)cc1
InChIInChI=1S/C26H23N3O5/c1-17-8-9-19(14-23(17)28-32)24(30)16-34-26(31)22-15-29(20-6-4-3-5-7-20)27-25(22)18-10-12-21(33-2)13-11-18/h3-15,28,32H,16H2,1-2H3
InChIKeyHMGRTCUCZWWAKH-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.70
Rot. Bonds8

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

[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 123580995) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID123580995
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c(NO)c2)cc1
InChIInChI=1S/C26H23N3O5/c1-17-8-9-19(14-23(17)28-32)24(30)16-34-26(31)22-15-29(20-6-4-3-5-7-20)27-25(22)18-10-12-21(33-2)13-11-18/h3-15,28,32H,16H2,1-2H3
InChIKeyHMGRTCUCZWWAKH-UHFFFAOYSA-N
XLogP4.70
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(dihydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 123524158
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 27014743
[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2362099
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531071
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2340402
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 18204409
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531046

Frequently Asked Questions

What is the IUPAC name of [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 123580995) is [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c(NO)c2)cc1.
What is the InChIKey of [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is HMGRTCUCZWWAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17-8-9-19(14-23(17)28-32)24(30)16-34-26(31)22-15-29(20-6-4-3-5-7-20)27-25(22)18-10-12-21(33-2)13-11-18/h3-15,28,32H,16H2,1-2H3.
What are the key properties of [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 123580995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).