[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C20H27N3O5 — CID 16503175

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccnn2C(C)C)ccc1OCC(C)C
InChIInChI=1S/C20H27N3O5/c1-13(2)11-27-16-7-6-15(10-17(16)26-5)20(25)28-12-19(24)22-18-8-9-21-23(18)14(3)4/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)
InChIKeyJLGAAYFSWALKTP-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.30
Rot. Bonds9

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 16503175) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID16503175
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccnn2C(C)C)ccc1OCC(C)C
InChIInChI=1S/C20H27N3O5/c1-13(2)11-27-16-7-6-15(10-17(16)26-5)20(25)28-12-19(24)22-18-8-9-21-23(18)14(3)4/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)
InChIKeyJLGAAYFSWALKTP-UHFFFAOYSA-N
XLogP3.30
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194368
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
CID 18194519
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16619928
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 16560992
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
CID 18092403
2-(4-cyano-2-methoxyphenoxy)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18083217
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194535
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-4-nitrobenzoate
CID 8630726
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210908
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
CID 18195644

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 16503175) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2ccnn2C(C)C)ccc1OCC(C)C.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is JLGAAYFSWALKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(2)11-27-16-7-6-15(10-17(16)26-5)20(25)28-12-19(24)22-18-8-9-21-23(18)14(3)4/h6-10,13-14H,11-12H2,1-5H3,(H,22,24).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 389.45 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 16503175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).