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

C21H22N4O5 — CID 8946163

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H22N4O5/c1-12-18(13(2)25(4)24-12)23-19(26)14(3)30-21(28)15-7-9-16(10-8-15)22-20(27)17-6-5-11-29-17/h5-11,14H,1-4H3,(H,22,27)(H,23,26)/t14-/m1/s1
InChIKeyFFTWOVOCTRIPPN-CQSZACIVSA-N
MW410.43 g/mol
LogP3.07
Rot. Bonds6

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

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate (PubChem CID 8946163) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate
PubChem CID8946163
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H22N4O5/c1-12-18(13(2)25(4)24-12)23-19(26)14(3)30-21(28)15-7-9-16(10-8-15)22-20(27)17-6-5-11-29-17/h5-11,14H,1-4H3,(H,22,27)(H,23,26)/t14-/m1/s1
InChIKeyFFTWOVOCTRIPPN-CQSZACIVSA-N
XLogP3.07
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993290
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55568055
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993265
[(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-methylsulfanylbenzoate
CID 8949457
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 40642570
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8909413
[(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
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 55422783
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
CID 8742183

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate (CID 8946163) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The InChIKey is FFTWOVOCTRIPPN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12-18(13(2)25(4)24-12)23-19(26)14(3)30-21(28)15-7-9-16(10-8-15)22-20(27)17-6-5-11-29-17/h5-11,14H,1-4H3,(H,22,27)(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate has a molecular weight of 410.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 8946163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).