[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

C18H20N6O3 — CID 8653352

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H20N6O3/c1-11-16(12(2)23(4)22-11)21-17(25)13(3)27-18(26)14-5-7-15(8-6-14)24-10-19-9-20-24/h5-10,13H,1-4H3,(H,21,25)/t13-/m1/s1
InChIKeyVJQPHCOXBZPIAD-CYBMUJFWSA-N
MW368.40 g/mol
LogP1.80
Rot. Bonds5

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 8653352) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID8653352
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H20N6O3/c1-11-16(12(2)23(4)22-11)21-17(25)13(3)27-18(26)14-5-7-15(8-6-14)24-10-19-9-20-24/h5-10,13H,1-4H3,(H,21,25)/t13-/m1/s1
InChIKeyVJQPHCOXBZPIAD-CYBMUJFWSA-N
XLogP1.80
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8949457
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55568055
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-3-carboxylate
CID 8647499
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
CID 8742183
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8950145
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8950438
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568402
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8649207
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (CID 8653352) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is VJQPHCOXBZPIAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-11-16(12(2)23(4)22-11)21-17(25)13(3)27-18(26)14-5-7-15(8-6-14)24-10-19-9-20-24/h5-10,13H,1-4H3,(H,21,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 368.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 8653352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).