3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one

C22H23N5O4 — CID 133380192

IUPAC3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
SMILESCC(C)c1nn(-c2ccccc2)cc1CNc1ccc([N+](=O)[O-])cc1N1CCOC1=O
InChIInChI=1S/C22H23N5O4/c1-15(2)21-16(14-26(24-21)17-6-4-3-5-7-17)13-23-19-9-8-18(27(29)30)12-20(19)25-10-11-31-22(25)28/h3-9,12,14-15,23H,10-11,13H2,1-2H3
InChIKeyWNTINMGVSJABRF-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.47
Rot. Bonds7

About 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one

3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one (PubChem CID 133380192) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
PubChem CID133380192
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
SMILESCC(C)c1nn(-c2ccccc2)cc1CNc1ccc([N+](=O)[O-])cc1N1CCOC1=O
InChIInChI=1S/C22H23N5O4/c1-15(2)21-16(14-26(24-21)17-6-4-3-5-7-17)13-23-19-9-8-18(27(29)30)12-20(19)25-10-11-31-22(25)28/h3-9,12,14-15,23H,10-11,13H2,1-2H3
InChIKeyWNTINMGVSJABRF-UHFFFAOYSA-N
XLogP4.47
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one (CID 133380192) is 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one is CC(C)c1nn(-c2ccccc2)cc1CNc1ccc([N+](=O)[O-])cc1N1CCOC1=O.
What is the InChIKey of 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is WNTINMGVSJABRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15(2)21-16(14-26(24-21)17-6-4-3-5-7-17)13-23-19-9-8-18(27(29)30)12-20(19)25-10-11-31-22(25)28/h3-9,12,14-15,23H,10-11,13H2,1-2H3.
What are the key properties of 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one?
3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 421.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133380192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).