N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide

C24H20N4O3 — CID 25488874

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H20N4O3/c29-24(21-13-7-8-14-22(21)28(30)31)25-15-20-17-27(16-18-9-3-1-4-10-18)26-23(20)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,29)
InChIKeyYBYPRMPLBJZFBR-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.44
Rot. Bonds7

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 25488874) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID25488874
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H20N4O3/c29-24(21-13-7-8-14-22(21)28(30)31)25-15-20-17-27(16-18-9-3-1-4-10-18)26-23(20)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,29)
InChIKeyYBYPRMPLBJZFBR-UHFFFAOYSA-N
XLogP4.44
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
CID 46508773
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
CID 24516164
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(tetrazol-1-yl)benzamide
CID 24668798
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-chloro-6-fluorobenzamide
CID 46553209
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
CID 42063019
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24610550
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 24617701
4-acetyl-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 24616530

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide (CID 25488874) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide is O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is YBYPRMPLBJZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c29-24(21-13-7-8-14-22(21)28(30)31)25-15-20-17-27(16-18-9-3-1-4-10-18)26-23(20)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,29).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 412.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 25488874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).