[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

C25H21N3O4 — CID 16502319

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H21N3O4/c1-17-15-23(28(27-17)21-5-3-2-4-6-21)26-24(30)16-32-25(31)20-9-7-18(8-10-20)19-11-13-22(29)14-12-19/h2-15,29H,16H2,1H3,(H,26,30)
InChIKeyZXGJXNMGKBPLBY-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.35
Rot. Bonds6

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 16502319) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
PubChem CID16502319
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H21N3O4/c1-17-15-23(28(27-17)21-5-3-2-4-6-21)26-24(30)16-32-25(31)20-9-7-18(8-10-20)19-11-13-22(29)14-12-19/h2-15,29H,16H2,1H3,(H,26,30)
InChIKeyZXGJXNMGKBPLBY-UHFFFAOYSA-N
XLogP4.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694346
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210494
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834064
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 24569367
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262462
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate
CID 3330944
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795046
[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (CID 16502319) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is ZXGJXNMGKBPLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-17-15-23(28(27-17)21-5-3-2-4-6-21)26-24(30)16-32-25(31)20-9-7-18(8-10-20)19-11-13-22(29)14-12-19/h2-15,29H,16H2,1H3,(H,26,30).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 427.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 16502319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).