[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

C17H19ClN4O5 — CID 7764820

IUPAC[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O5/c1-4-10(2)21-15(7-8-19-21)20-16(23)11(3)27-17(24)12-5-6-13(18)14(9-12)22(25)26/h5-11H,4H2,1-3H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyLVJSYRUAAZYAPA-MNOVXSKESA-N
MW394.82 g/mol
LogP3.60
Rot. Bonds7

About [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 7764820) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID7764820
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC Name[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O5/c1-4-10(2)21-15(7-8-19-21)20-16(23)11(3)27-17(24)12-5-6-13(18)14(9-12)22(25)26/h5-11H,4H2,1-3H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyLVJSYRUAAZYAPA-MNOVXSKESA-N
XLogP3.60
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837464
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate
CID 7838548
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-chlorobenzoate
CID 7838549
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838551
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 2901022
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820304
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820306
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664230
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664231
[2-[(2-Cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664233
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764041

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 7764820) is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is CC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is LVJSYRUAAZYAPA-MNOVXSKESA-N. The full InChI is InChI=1S/C17H19ClN4O5/c1-4-10(2)21-15(7-8-19-21)20-16(23)11(3)27-17(24)12-5-6-13(18)14(9-12)22(25)26/h5-11H,4H2,1-3H3,(H,20,23)/t10-,11+/m1/s1.
What are the key properties of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 394.82 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7764820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).