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

C20H20N4O6 — CID 8888314

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H20N4O6/c1-11-18(12(2)23(4)22-11)21-19(25)13(3)29-20(26)17-10-9-16(30-17)14-5-7-15(8-6-14)24(27)28/h5-10,13H,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyDKFILAOHZBTAKW-ZDUSSCGKSA-N
MW412.40 g/mol
LogP3.39
Rot. Bonds6

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 8888314) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID8888314
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H20N4O6/c1-11-18(12(2)23(4)22-11)21-19(25)13(3)29-20(26)17-10-9-16(30-17)14-5-7-15(8-6-14)24(27)28/h5-10,13H,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyDKFILAOHZBTAKW-ZDUSSCGKSA-N
XLogP3.39
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691580
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691579
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate
CID 8934875
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973121
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973123

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 8888314) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is DKFILAOHZBTAKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-11-18(12(2)23(4)22-11)21-19(25)13(3)29-20(26)17-10-9-16(30-17)14-5-7-15(8-6-14)24(27)28/h5-10,13H,1-4H3,(H,21,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 8888314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).