[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C19H23N5O5 — CID 7837464

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H23N5O5/c1-13(2)23-17(7-8-20-23)21-18(25)12-29-19(26)15-11-14(24(27)28)5-6-16(15)22-9-3-4-10-22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,25)
InChIKeyCGRAWBLFTWCSQK-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.77
Rot. Bonds7

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837464) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837464
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H23N5O5/c1-13(2)23-17(7-8-20-23)21-18(25)12-29-19(26)15-11-14(24(27)28)5-6-16(15)22-9-3-4-10-22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,25)
InChIKeyCGRAWBLFTWCSQK-UHFFFAOYSA-N
XLogP2.77
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 24570961
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CID 42040969
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837464) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CC(C)n1nccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is CGRAWBLFTWCSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-13(2)23-17(7-8-20-23)21-18(25)12-29-19(26)15-11-14(24(27)28)5-6-16(15)22-9-3-4-10-22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,25).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 401.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).