[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate

C18H16N4O4 — CID 23831459

IUPAC[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C18H16N4O4/c19-13-8-6-12(7-9-13)18(25)26-11-16(23)20-15-10-17(24)22(21-15)14-4-2-1-3-5-14/h1-10,21H,11,19H2,(H,20,23)
InChIKeyMJBJLVQSFCLZHC-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.54
Rot. Bonds5

About [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate

[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate (PubChem CID 23831459) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate
PubChem CID23831459
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C18H16N4O4/c19-13-8-6-12(7-9-13)18(25)26-11-16(23)20-15-10-17(24)22(21-15)14-4-2-1-3-5-14/h1-10,21H,11,19H2,(H,20,23)
InChIKeyMJBJLVQSFCLZHC-UHFFFAOYSA-N
XLogP1.54
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23943605
4-[[2-(4-aminobenzoyl)oxyacetyl]amino]benzoic acid
CID 23971573
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
CID 23887618
phenacyl 4-aminobenzoate
CID 781350
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] benzoate
CID 23907176
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate?
The IUPAC name of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate (CID 23831459) is [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate?
The InChIKey is MJBJLVQSFCLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-13-8-6-12(7-9-13)18(25)26-11-16(23)20-15-10-17(24)22(21-15)14-4-2-1-3-5-14/h1-10,21H,11,19H2,(H,20,23).
What are the key properties of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate?
[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate has a molecular weight of 352.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate is sourced from PubChem (CID 23831459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).