[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C24H26N4O3 — CID 2487889

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2)n1
InChIInChI=1S/C24H26N4O3/c1-18-16-19(2)28(25-18)22-10-8-20(9-11-22)24(30)31-17-23(29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3
InChIKeyABACYGISGDWJLD-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.99
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2487889) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2487889
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2)n1
InChIInChI=1S/C24H26N4O3/c1-18-16-19(2)28(25-18)22-10-8-20(9-11-22)24(30)31-17-23(29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3
InChIKeyABACYGISGDWJLD-UHFFFAOYSA-N
XLogP2.99
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2487889) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2)n1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is ABACYGISGDWJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-18-16-19(2)28(25-18)22-10-8-20(9-11-22)24(30)31-17-23(29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 418.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2487889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).