[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate

C22H23N3O4 — CID 8648873

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C22H23N3O4/c1-14-20(15(2)25(4)24-14)23-21(26)16(3)28-22(27)18-12-8-9-13-19(18)29-17-10-6-5-7-11-17/h5-13,16H,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyRQWNRUCMJIKZOA-INIZCTEOSA-N
MW393.44 g/mol
LogP4.01
Rot. Bonds6

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate (PubChem CID 8648873) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate
PubChem CID8648873
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C22H23N3O4/c1-14-20(15(2)25(4)24-14)23-21(26)16(3)28-22(27)18-12-8-9-13-19(18)29-17-10-6-5-7-11-17/h5-13,16H,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyRQWNRUCMJIKZOA-INIZCTEOSA-N
XLogP4.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate with MolForge

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenoxybenzoate
CID 8648609
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfonylbenzoate
CID 8886847
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11935217
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8653060
[(2S)-1-anilino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498436
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-phenoxypropanoate
CID 8653227
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8652614
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 8650363
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8880607

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate (CID 8648873) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate?
The InChIKey is RQWNRUCMJIKZOA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-20(15(2)25(4)24-14)23-21(26)16(3)28-22(27)18-12-8-9-13-19(18)29-17-10-6-5-7-11-17/h5-13,16H,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate has a molecular weight of 393.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate is sourced from PubChem (CID 8648873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).