ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate

C24H25ClN4O4 — CID 164610645

IUPACethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2ccn[nH]2)cc1
InChIInChI=1S/C24H25ClN4O4/c1-2-33-24(32)18-8-10-19(11-9-18)29(21(30)16-25)22(20-13-15-27-28-20)23(31)26-14-12-17-6-4-3-5-7-17/h3-11,13,15,22H,2,12,14,16H2,1H3,(H,26,31)(H,27,28)
InChIKeyJSVBGHUHCZQGRK-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.26
Rot. Bonds10

About ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate

ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate (PubChem CID 164610645) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate
PubChem CID164610645
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Nameethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2ccn[nH]2)cc1
InChIInChI=1S/C24H25ClN4O4/c1-2-33-24(32)18-8-10-19(11-9-18)29(21(30)16-25)22(20-13-15-27-28-20)23(31)26-14-12-17-6-4-3-5-7-17/h3-11,13,15,22H,2,12,14,16H2,1H3,(H,26,31)(H,27,28)
InChIKeyJSVBGHUHCZQGRK-UHFFFAOYSA-N
XLogP3.26
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate (CID 164610645) is ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2ccn[nH]2)cc1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate?
The InChIKey is JSVBGHUHCZQGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-2-33-24(32)18-8-10-19(11-9-18)29(21(30)16-25)22(20-13-15-27-28-20)23(31)26-14-12-17-6-4-3-5-7-17/h3-11,13,15,22H,2,12,14,16H2,1H3,(H,26,31)(H,27,28).
What are the key properties of ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate?
ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate has a molecular weight of 468.94 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate is sourced from PubChem (CID 164610645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).