N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C27H23N5O5 — CID 46655412

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H23N5O5/c1-29(25(33)17-30-23-14-22(32(35)36)12-13-24(23)37-18-26(30)34)15-20-16-31(21-10-6-3-7-11-21)28-27(20)19-8-4-2-5-9-19/h2-14,16H,15,17-18H2,1H3
InChIKeyGHRUKCDCVFSSSN-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.83
Rot. Bonds7

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 46655412) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID46655412
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H23N5O5/c1-29(25(33)17-30-23-14-22(32(35)36)12-13-24(23)37-18-26(30)34)15-20-16-31(21-10-6-3-7-11-21)28-27(20)19-8-4-2-5-9-19/h2-14,16H,15,17-18H2,1H3
InChIKeyGHRUKCDCVFSSSN-UHFFFAOYSA-N
XLogP3.83
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
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'}

Analyze N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 46655412) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is GHRUKCDCVFSSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-29(25(33)17-30-23-14-22(32(35)36)12-13-24(23)37-18-26(30)34)15-20-16-31(21-10-6-3-7-11-21)28-27(20)19-8-4-2-5-9-19/h2-14,16H,15,17-18H2,1H3.
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 497.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 46655412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).