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

C18H22N4O4 — CID 18195644

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1
InChIInChI=1S/C18H22N4O4/c1-12(2)22-16(8-9-20-22)21-17(24)11-26-18(25)15-6-4-14(5-7-15)10-19-13(3)23/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H,21,24)
InChIKeyNATBAYFOXXDFLN-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.90
Rot. Bonds7

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

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate (PubChem CID 18195644) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
PubChem CID18195644
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1
InChIInChI=1S/C18H22N4O4/c1-12(2)22-16(8-9-20-22)21-17(24)11-26-18(25)15-6-4-14(5-7-15)10-19-13(3)23/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H,21,24)
InChIKeyNATBAYFOXXDFLN-UHFFFAOYSA-N
XLogP1.90
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate with MolForge

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Related Compounds

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(acetamidomethyl)benzoate
CID 46819034
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
CID 18081951
[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-fluoro-4-methylbenzoate
CID 18092403
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 1-benzylpyrazole-4-carboxylate
CID 16619911
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915405
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195539
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503175

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate (CID 18195644) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is NATBAYFOXXDFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(2)22-16(8-9-20-22)21-17(24)11-26-18(25)15-6-4-14(5-7-15)10-19-13(3)23/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H,21,24).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 358.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18195644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).