N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide

C28H21N5O3 — CID 3255608

IUPACN-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H21N5O3/c34-28(21-15-17-23(18-16-21)33(35)36)30-25-14-8-7-13-24(25)29-27-19-26(20-9-3-1-4-10-20)31-32(27)22-11-5-2-6-12-22/h1-19,29H,(H,30,34)
InChIKeyCKCJBNZFKKVVNZ-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.44
Rot. Bonds7

About N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide

N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 3255608) has the molecular formula C28H21N5O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID3255608
Molecular FormulaC28H21N5O3
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC NameN-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H21N5O3/c34-28(21-15-17-23(18-16-21)33(35)36)30-25-14-8-7-13-24(25)29-27-19-26(20-9-3-1-4-10-20)31-32(27)22-11-5-2-6-12-22/h1-19,29H,(H,30,34)
InChIKeyCKCJBNZFKKVVNZ-UHFFFAOYSA-N
XLogP6.44
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide 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-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide (CID 3255608) is N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is CKCJBNZFKKVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3/c34-28(21-15-17-23(18-16-21)33(35)36)30-25-14-8-7-13-24(25)29-27-19-26(20-9-3-1-4-10-20)31-32(27)22-11-5-2-6-12-22/h1-19,29H,(H,30,34).
What are the key properties of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide?
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 475.51 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 3255608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).