[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

C21H29N3O5 — CID 7194368

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)ccc1OCC(C)C
InChIInChI=1S/C21H29N3O5/c1-13(2)12-28-17-8-7-16(11-18(17)27-6)21(26)29-15(5)20(25)23-19-9-10-22-24(19)14(3)4/h7-11,13-15H,12H2,1-6H3,(H,23,25)/t15-/m0/s1
InChIKeySRKGQLYOVURJDU-HNNXBMFYSA-N
MW403.48 g/mol
LogP3.69
Rot. Bonds9

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194368) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194368
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)ccc1OCC(C)C
InChIInChI=1S/C21H29N3O5/c1-13(2)12-28-17-8-7-16(11-18(17)27-6)21(26)29-15(5)20(25)23-19-9-10-22-24(19)14(3)4/h7-11,13-15H,12H2,1-6H3,(H,23,25)/t15-/m0/s1
InChIKeySRKGQLYOVURJDU-HNNXBMFYSA-N
XLogP3.69
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
CID 8708029
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213317
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503175
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(acetamidomethyl)benzoate
CID 46819034

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194368) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)ccc1OCC(C)C.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is SRKGQLYOVURJDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-13(2)12-28-17-8-7-16(11-18(17)27-6)21(26)29-15(5)20(25)23-19-9-10-22-24(19)14(3)4/h7-11,13-15H,12H2,1-6H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 403.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).